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: He hcp EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_001 [1.610034187836573, 2.629174819090621] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 8.05017094 0. 0. ] [-4.02508547 6.97165254 0. ] [ 0. 0. 13.1458741 ]] Unrelaxed Cell Vector: [8.050170939182864, -4.025085469591432, 6.971652538139593, 0.0, 0.0, 13.145874095453106] Unrelaxed Cell Energy: -267.361253542824 Energy of Unrelaxed Cell With Vacancy: -267.361253542824 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:43:42 -265.222364 0.050276 FIRE: 1 16:43:42 -265.222690 0.022349 FIRE: 2 16:43:42 -265.222747 0.020452 FIRE: 3 16:43:42 -265.222773 0.016211 FIRE: 4 16:43:42 -265.222804 0.008637 FIRE: 5 16:43:42 -265.222818 0.003330 FIRE: 6 16:43:42 -265.222810 0.008460 FIRE: 7 16:43:42 -265.222811 0.008007 FIRE: 8 16:43:42 -265.222813 0.007129 FIRE: 9 16:43:42 -265.222816 0.005877 FIRE: 10 16:43:42 -265.222819 0.004330 FIRE: 11 16:43:42 -265.222821 0.002603 FIRE: 12 16:43:42 -265.222822 0.001073 FIRE: 13 16:43:42 -265.222822 0.001463 FIRE: 14 16:43:42 -265.222822 0.001442 FIRE: 15 16:43:42 -265.222822 0.001401 FIRE: 16 16:43:42 -265.222822 0.001341 FIRE: 17 16:43:42 -265.222822 0.001263 FIRE: 18 16:43:42 -265.222822 0.001167 FIRE: 19 16:43:42 -265.222822 0.001056 FIRE: 20 16:43:42 -265.222822 0.000931 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068933 Iterations: 354 Function evaluations: 634 Current VFE: 1.0689327255815328 Energy of Supercell: -267.361253542824 Unrelaxed Cell Volume: 737.7858216681894 Current Relaxed Cell Volume: 737.7971623042553 Current Relaxation Volume: -0.011340636065824583 Current Cell: [[ 8.04985454e+00 0.00000000e+00 0.00000000e+00] [-4.02492725e+00 6.97137852e+00 0.00000000e+00] [-1.46031438e-07 -4.09469341e-08 1.31471096e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:43:51 -265.222876 0.001460 FIRE: 1 16:43:51 -265.222876 0.000898 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068932 Iterations: 174 Function evaluations: 363 Current VFE: 1.0689322875163612 Energy of Supercell: -267.361253542824 Unrelaxed Cell Volume: 737.7858216681894 Current Relaxed Cell Volume: 737.7971477549 Current Relaxation Volume: -0.011326086710596428 Current Cell: [[ 8.04985400e+00 0.00000000e+00 0.00000000e+00] [-4.02492699e+00 6.97137810e+00 0.00000000e+00] [-1.49779966e-07 -4.22908145e-08 1.31471110e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:43:55 -265.222876 0.000899 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068932 Iterations: 148 Function evaluations: 317 Step Time Energy fmax FIRE: 0 16:43:58 -265.222876 0.000899 FIRE: 1 16:43:58 -265.222876 0.000690 FIRE: 2 16:43:58 -265.222877 0.000457 FIRE: 3 16:43:58 -265.222877 0.000313 FIRE: 4 16:43:58 -265.222877 0.000340 FIRE: 5 16:43:58 -265.222877 0.000308 FIRE: 6 16:43:58 -265.222877 0.000248 FIRE: 7 16:43:58 -265.222877 0.000166 FIRE: 8 16:43:58 -265.222877 0.000074 FIRE: 9 16:43:58 -265.222877 0.000053 FIRE: 10 16:43:58 -265.222877 0.000099 FIRE: 11 16:43:58 -265.222877 0.000096 FIRE: 12 16:43:58 -265.222877 0.000091 FIRE: 13 16:43:58 -265.222877 0.000083 FIRE: 14 16:43:58 -265.222877 0.000073 FIRE: 15 16:43:58 -265.222877 0.000062 FIRE: 16 16:43:58 -265.222877 0.000049 FIRE: 17 16:43:58 -265.222877 0.000035 FIRE: 18 16:43:58 -265.222877 0.000022 FIRE: 19 16:43:58 -265.222877 0.000021 FIRE: 20 16:43:58 -265.222877 0.000020 Optimization terminated successfully. Current function value: 1.068932 Iterations: 186 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.0689315473749161 Vacancy Formation Energy (unrelaxed): 1.0694450141708671 Unrelaxed Cell Volume: 737.7858216681894 Relaxed Cell Volume: 737.7971477549 Relaxation Volume: -0.011326086710596428 Relaxed Cell Vector: [8.049853308708412, -4.024926682133127, 6.971377473566074, -1.531533340642538e-07, -4.228091217839047e-08, 13.147115880173171] Unrelaxed Cell Vector: [8.050170939182864, -4.025085469591432, 6.971652538139593, 0.0, 0.0, 13.145874095453106] Relaxed Cell: [[ 8.04985331e+00 0.00000000e+00 0.00000000e+00] [-4.02492668e+00 6.97137747e+00 0.00000000e+00] [-1.53153334e-07 -4.22809122e-08 1.31471159e+01]] Unrelaxed Cell: [[ 8.05017094 0. 0. ] [-4.02508547 6.97165254 0. ] [ 0. 0. 13.1458741 ]] Supercell Size: 6 Unrelaxed Cell: [[ 9.66020513 0. 0. ] [-4.83010256 8.36598305 0. ] [ 0. 0. 15.77504891]] Unrelaxed Cell Vector: [9.660205127019438, -4.830102563509719, 8.365983045767512, 0.0, 0.0, 15.775048914543726] Unrelaxed Cell Energy: -462.0002461219741 Energy of Unrelaxed Cell With Vacancy: -462.0002461219741 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:44:03 -459.861356 0.050276 FIRE: 1 16:44:03 -459.861683 0.022349 FIRE: 2 16:44:03 -459.861740 0.020452 FIRE: 3 16:44:03 -459.861766 0.016185 FIRE: 4 16:44:03 -459.861799 0.008559 FIRE: 5 16:44:03 -459.861815 0.003586 FIRE: 6 16:44:03 -459.861807 0.008768 FIRE: 7 16:44:03 -459.861809 0.008319 FIRE: 8 16:44:03 -459.861811 0.007448 FIRE: 9 16:44:03 -459.861814 0.006207 FIRE: 10 16:44:03 -459.861816 0.004679 FIRE: 11 16:44:03 -459.861819 0.002990 FIRE: 12 16:44:03 -459.861820 0.001471 FIRE: 13 16:44:03 -459.861820 0.001485 FIRE: 14 16:44:03 -459.861820 0.001467 FIRE: 15 16:44:03 -459.861820 0.001430 FIRE: 16 16:44:03 -459.861820 0.001376 FIRE: 17 16:44:03 -459.861820 0.001306 FIRE: 18 16:44:03 -459.861820 0.001259 FIRE: 19 16:44:03 -459.861820 0.001218 FIRE: 20 16:44:03 -459.861820 0.001171 FIRE: 21 16:44:03 -459.861820 0.001113 FIRE: 22 16:44:03 -459.861820 0.001040 FIRE: 23 16:44:03 -459.861820 0.000952 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068888 Iterations: 319 Function evaluations: 584 Current VFE: 1.0688882813245755 Energy of Supercell: -462.0002461219741 Unrelaxed Cell Volume: 1274.8938998426324 Current Relaxed Cell Volume: 1274.9054509873076 Current Relaxation Volume: -0.011551144675195246 Current Cell: [[ 9.65980518e+00 0.00000000e+00 0.00000000e+00] [-4.82990276e+00 8.36563674e+00 0.00000000e+00] [ 6.34502640e-08 -4.51256913e-07 1.57764981e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:44:13 -459.861913 0.001176 FIRE: 1 16:44:13 -459.861913 0.000842 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068888 Iterations: 163 Function evaluations: 355 Current VFE: 1.0688879497539574 Energy of Supercell: -462.0002461219741 Unrelaxed Cell Volume: 1274.8938998426324 Current Relaxed Cell Volume: 1274.9054827738662 Current Relaxation Volume: -0.011582931233760974 Current Cell: [[ 9.65980507e+00 0.00000000e+00 0.00000000e+00] [-4.82990251e+00 8.36563658e+00 0.00000000e+00] [ 6.35956160e-08 -4.57824470e-07 1.57764989e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:44:19 -459.861913 0.000843 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068888 Iterations: 139 Function evaluations: 314 Step Time Energy fmax FIRE: 0 16:44:25 -459.861913 0.000843 FIRE: 1 16:44:25 -459.861913 0.000617 FIRE: 2 16:44:25 -459.861914 0.000384 FIRE: 3 16:44:25 -459.861914 0.000267 FIRE: 4 16:44:25 -459.861914 0.000345 FIRE: 5 16:44:25 -459.861914 0.000314 FIRE: 6 16:44:25 -459.861914 0.000255 FIRE: 7 16:44:25 -459.861914 0.000175 FIRE: 8 16:44:25 -459.861914 0.000126 FIRE: 9 16:44:25 -459.861914 0.000072 FIRE: 10 16:44:25 -459.861914 0.000095 FIRE: 11 16:44:25 -459.861914 0.000147 FIRE: 12 16:44:25 -459.861914 0.000144 FIRE: 13 16:44:25 -459.861914 0.000138 FIRE: 14 16:44:25 -459.861914 0.000129 FIRE: 15 16:44:25 -459.861914 0.000118 FIRE: 16 16:44:25 -459.861914 0.000104 FIRE: 17 16:44:25 -459.861914 0.000089 FIRE: 18 16:44:25 -459.861914 0.000072 FIRE: 19 16:44:25 -459.861914 0.000053 FIRE: 20 16:44:25 -459.861914 0.000039 Optimization terminated successfully. Current function value: 1.068887 Iterations: 224 Function evaluations: 496 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.0688871591818838 Vacancy Formation Energy (unrelaxed): 1.0694450141709808 Unrelaxed Cell Volume: 1274.8938998426324 Relaxed Cell Volume: 1274.9054827738662 Relaxation Volume: -0.011582931233760974 Relaxed Cell Vector: [9.659804929795008, -4.829902400544418, 8.365636399207277, 6.490683579974975e-08, -4.5880457639129e-07, 15.776501811460896] Unrelaxed Cell Vector: [9.660205127019438, -4.830102563509719, 8.365983045767512, 0.0, 0.0, 15.775048914543726] Relaxed Cell: [[ 9.65980493e+00 0.00000000e+00 0.00000000e+00] [-4.82990240e+00 8.36563640e+00 0.00000000e+00] [ 6.49068358e-08 -4.58804576e-07 1.57765018e+01]] Unrelaxed Cell: [[ 9.66020513 0. 0. ] [-4.83010256 8.36598305 0. ] [ 0. 0. 15.77504891]] Supercell Size: 7 Unrelaxed Cell: [[11.27023931 0. 0. ] [-5.63511966 9.76031355 0. ] [ 0. 0. 18.40422373]] Unrelaxed Cell Vector: [11.27023931485601, -5.635119657428005, 9.76031355339543, 0.0, 0.0, 18.404223733634346] Unrelaxed Cell Energy: -733.6392797214637 Energy of Unrelaxed Cell With Vacancy: -733.6392797214637 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:44:33 -731.500390 0.050276 FIRE: 1 16:44:33 -731.500716 0.022349 FIRE: 2 16:44:33 -731.500774 0.020452 FIRE: 3 16:44:33 -731.500800 0.016185 FIRE: 4 16:44:33 -731.500833 0.008558 FIRE: 5 16:44:33 -731.500849 0.003576 FIRE: 6 16:44:33 -731.500842 0.008789 FIRE: 7 16:44:33 -731.500843 0.008342 FIRE: 8 16:44:33 -731.500846 0.007473 FIRE: 9 16:44:33 -731.500849 0.006238 FIRE: 10 16:44:33 -731.500851 0.004718 FIRE: 11 16:44:33 -731.500854 0.003045 FIRE: 12 16:44:33 -731.500855 0.001550 FIRE: 13 16:44:33 -731.500855 0.001577 FIRE: 14 16:44:33 -731.500855 0.001571 FIRE: 15 16:44:33 -731.500855 0.001558 FIRE: 16 16:44:33 -731.500855 0.001539 FIRE: 17 16:44:33 -731.500855 0.001514 FIRE: 18 16:44:33 -731.500855 0.001482 FIRE: 19 16:44:33 -731.500855 0.001445 FIRE: 20 16:44:33 -731.500855 0.001402 FIRE: 21 16:44:33 -731.500856 0.001348 FIRE: 22 16:44:33 -731.500856 0.001280 FIRE: 23 16:44:33 -731.500856 0.001197 FIRE: 24 16:44:33 -731.500856 0.001096 FIRE: 25 16:44:33 -731.500856 0.000976 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068832 Iterations: 324 Function evaluations: 602 Current VFE: 1.0688319416113927 Energy of Supercell: -733.6392797214637 Unrelaxed Cell Volume: 2024.4842946575102 Current Relaxed Cell Volume: 2024.4961314480613 Current Relaxation Volume: -0.011836790551114973 Current Cell: [[ 1.12697605e+01 0.00000000e+00 0.00000000e+00] [-5.63488035e+00 9.75989896e+00 0.00000000e+00] [ 1.45626636e-07 -2.29475398e-07 1.84058950e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:44:47 -731.501003 0.001335 FIRE: 1 16:44:47 -731.501003 0.000813 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068832 Iterations: 148 Function evaluations: 331 Current VFE: 1.0688315882653114 Energy of Supercell: -733.6392797214637 Unrelaxed Cell Volume: 2024.4842946575102 Current Relaxed Cell Volume: 2024.4961815778486 Current Relaxation Volume: -0.011886920338383788 Current Cell: [[ 1.12697604e+01 0.00000000e+00 0.00000000e+00] [-5.63488015e+00 9.75989898e+00 0.00000000e+00] [ 1.49148303e-07 -2.34945951e-07 1.84058957e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:44:54 -731.501003 0.000814 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068832 Iterations: 140 Function evaluations: 322 Step Time Energy fmax FIRE: 0 16:45:01 -731.501003 0.000814 FIRE: 1 16:45:01 -731.501003 0.000582 FIRE: 2 16:45:01 -731.501004 0.000359 FIRE: 3 16:45:01 -731.501004 0.000248 FIRE: 4 16:45:01 -731.501004 0.000324 FIRE: 5 16:45:01 -731.501004 0.000297 FIRE: 6 16:45:01 -731.501004 0.000245 FIRE: 7 16:45:01 -731.501004 0.000174 FIRE: 8 16:45:01 -731.501004 0.000119 FIRE: 9 16:45:01 -731.501004 0.000083 FIRE: 10 16:45:01 -731.501004 0.000075 FIRE: 11 16:45:01 -731.501004 0.000130 FIRE: 12 16:45:01 -731.501004 0.000159 FIRE: 13 16:45:01 -731.501004 0.000153 FIRE: 14 16:45:01 -731.501004 0.000149 FIRE: 15 16:45:01 -731.501004 0.000141 FIRE: 16 16:45:01 -731.501004 0.000130 FIRE: 17 16:45:01 -731.501004 0.000116 FIRE: 18 16:45:01 -731.501004 0.000099 FIRE: 19 16:45:01 -731.501004 0.000081 FIRE: 20 16:45:02 -731.501004 0.000060 Optimization terminated successfully. Current function value: 1.068831 Iterations: 207 Function evaluations: 461 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.0688306858731949 Vacancy Formation Energy (unrelaxed): 1.069445014170583 Unrelaxed Cell Volume: 2024.4842946575102 Relaxed Cell Volume: 2024.4961815778486 Relaxation Volume: -0.011886920338383788 Relaxed Cell Vector: [11.269760548002346, -5.634880234193417, 9.759898899316463, 1.4771117094358928e-07, -2.4060570946633095e-07, 18.40589731765153] Unrelaxed Cell Vector: [11.27023931485601, -5.635119657428005, 9.76031355339543, 0.0, 0.0, 18.404223733634346] Relaxed Cell: [[ 1.12697605e+01 0.00000000e+00 0.00000000e+00] [-5.63488023e+00 9.75989890e+00 0.00000000e+00] [ 1.47711171e-07 -2.40605709e-07 1.84058973e+01]] Unrelaxed Cell: [[11.27023931 0. 0. ] [-5.63511966 9.76031355 0. ] [ 0. 0. 18.40422373]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.0694450141708671, 1.0694450141709808, 1.069445014170583] Formation Energy By Size: [1.0689315473749161, 1.0688871591818838, 1.0688306858731949] Relaxation Volume By Size: [-0.011326086710596428, -0.011582931233760974, -0.011886920338383788] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.06944501 1.06944501] Fitting Results: (array([ 1.06944501e+00, -3.37276563e-11]), 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: [1.06893155 1.06888716] Fitting Results: (array([1.06882619, 0.01317012]), 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: [-0.01132609 -0.01158293] Fitting Results: (array([-0.01193574, 0.07620662]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.06944501 1.06944501] Fitting Results: (array([1.06944501e+00, 2.32100454e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.06888716 1.06883069] Fitting Results: (array([1.06873464, 0.03294484]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.01158293 -0.01188692] Fitting Results: (array([-0.01240394, 0.17733815]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.06944501 1.06944501 1.06944501] Fitting Results: (array([1.06944501e+00, 4.34614069e-11]), array([5.87435808e-26]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.06893155 1.06888716 1.06883069] Fitting Results: (array([1.06878514, 0.01891001]), array([3.25085219e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.01132609 -0.01158293 -0.01188692] Fitting Results: (array([-0.01214563, 0.10556146]), array([8.50256396e-09]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.06944501 1.06944501 1.06944501] Fitting Results: (array([ 1.06944501e+00, 1.65780516e-09, -6.88196983e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.06893155 1.06888716 1.06883069] Fitting Results: (array([ 1.06863866, 0.13900211, -0.51195427]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-0.01132609 -0.01158293 -0.01188692] Fitting Results: (array([-0.0128948 , 0.71973452, -2.61822828]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.06944501 1.06944501 1.06944501] Fitting Results: (array([ 1.06944501e+00, 8.82481639e-10, -1.61331018e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.06893155 1.06888716 1.06883069] Fitting Results: (array([ 1.06866499, 0.08132528, -1.20015206]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-0.01132609 -0.01158293 -0.01188692] Fitting Results: (array([-0.01276011, 0.42476462, -6.13779839]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.06944501 1.06944501 1.06944501] Fitting Results: (array([ 1.06944501e+00, 6.26585653e-10, -5.22804692e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.06893155 1.06888716 1.06883069] Fitting Results: (array([ 1.06868214, 0.06228901, -3.88917853]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-0.01132609 -0.01158293 -0.01188692] Fitting Results: (array([-1.26724054e-02, 3.27409626e-01, -1.98899743e+01]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[1.069445014171137, 1.0694450141699063], [1.0694450141705854], [1.0694450141686158], [1.06944501416897], [1.069445014169201]] Formation Energy Fits By Size: [[1.0688261863892574, 1.0687346367812516], [1.06878514492229], [1.0686386573535034], [1.0686649938043296], [1.068682142739964]] Relaxation Volume Fits By Size: [[-0.011935739644701284, -0.012403941177742281], [-0.012145633255073177], [-0.012894797623672339], [-0.012760108170377885], [-0.012672405359531834]] [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" 1.0694450141699063 "source-unit" "eV" "source-std-uncert-value" 9.023921165871931e-07 } "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" [ "hcp" ] } "host-a" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "host-b" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "host-c" { "source-value" 2.629174819090621 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "He" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.069445014171322 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.629174819090621 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "He" ] } } { "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" 1.0687346367812516 "source-unit" "eV" "source-std-uncert-value" 9.598366976940855e-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" [ "hcp" ] } "host-a" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "host-b" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "host-c" { "source-value" 2.629174819090621 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "He" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.069445014171322 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.629174819090621 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "He" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -0.012403941177742281 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0005257011577978886 } "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" [ "hcp" ] } "host-a" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "host-b" { "source-value" 1.610034187836573 "source-unit" "angstrom" } "host-c" { "source-value" 2.629174819090621 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "He" ] } } ]