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 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [0.5446350638973406, 0.8894030781340314] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 2.72317532 0. 0. ] [-1.36158766 2.35833901 0. ] [ 0. 0. 4.44701539]] Unrelaxed Cell Vector: [2.723175319486703, -1.3615876597433516, 2.3583390056342894, 0.0, 0.0, 4.447015390670157] Unrelaxed Cell Energy: -1.9612343955680736 Energy of Unrelaxed Cell With Vacancy: -1.9612343955680736 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 23:17:24 -1.945545* 0.0045 FIRE: 1 23:17:26 -1.945547* 0.0044 FIRE: 2 23:17:32 -1.945552* 0.0043 FIRE: 3 23:17:40 -1.945560* 0.0041 FIRE: 4 23:17:45 -1.945569* 0.0038 FIRE: 5 23:17:52 -1.945579* 0.0035 FIRE: 6 23:18:00 -1.945589* 0.0032 FIRE: 7 23:18:05 -1.945600* 0.0028 FIRE: 8 23:18:14 -1.945611* 0.0023 FIRE: 9 23:18:24 -1.945622* 0.0017 FIRE: 10 23:18:29 -1.945631* 0.0011 FIRE: 11 23:18:32 -1.945638* 0.0006 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.007752 Iterations: 245 Function evaluations: 477 Current VFE: 0.007751829263921151 Energy of Supercell: -1.9612343955680736 Unrelaxed Cell Volume: 28.55949138909483 Current Relaxed Cell Volume: 28.556012108573878 Current Relaxation Volume: 0.003479280520952699 Current Cell: [[ 2.72306487e+00 0.00000000e+00 0.00000000e+00] [-1.36153245e+00 2.35824348e+00 0.00000000e+00] [-1.15941621e-07 -1.56844432e-07 4.44683411e+00]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 23:44:50 -1.945638* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.007752 Iterations: 147 Function evaluations: 320 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 00:01:27 -1.945638* 0.0006 FIRE: 1 00:01:29 -1.945638* 0.0006 FIRE: 2 00:01:30 -1.945638* 0.0006 FIRE: 3 00:01:32 -1.945639* 0.0006 FIRE: 4 00:01:33 -1.945639* 0.0006 FIRE: 5 00:01:35 -1.945640* 0.0006 FIRE: 6 00:01:36 -1.945641* 0.0005 FIRE: 7 00:01:38 -1.945641* 0.0005 FIRE: 8 00:01:39 -1.945642* 0.0004 FIRE: 9 00:01:41 -1.945643* 0.0004 FIRE: 10 00:01:42 -1.945644* 0.0004 FIRE: 11 00:01:44 -1.945645* 0.0003 FIRE: 12 00:01:45 -1.945646* 0.0003 FIRE: 13 00:01:47 -1.945646* 0.0002 FIRE: 14 00:01:48 -1.945646* 0.0002 FIRE: 15 00:01:50 -1.945646* 0.0002 FIRE: 16 00:01:52 -1.945646* 0.0002 FIRE: 17 00:01:53 -1.945646* 0.0001 FIRE: 18 00:01:55 -1.945646* 0.0001 FIRE: 19 00:01:56 -1.945646* 0.0001 FIRE: 20 00:01:58 -1.945646* 0.0001 Optimization terminated successfully. Current function value: 0.007743 Iterations: 235 Function evaluations: 494 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.007743114832097664 Vacancy Formation Energy (unrelaxed): 0.007844937582278444 Unrelaxed Cell Volume: 28.55949138909483 Relaxed Cell Volume: 28.556012108573878 Relaxation Volume: 0.003479280520952699 Relaxed Cell Vector: [2.7230441204472164, -1.3615220603796487, 2.3582253453827597, -1.1856856433162539e-07, -1.5950591725652622e-07, 4.446792154758938] Unrelaxed Cell Vector: [2.723175319486703, -1.3615876597433516, 2.3583390056342894, 0.0, 0.0, 4.447015390670157] Relaxed Cell: [[ 2.72304412e+00 0.00000000e+00 0.00000000e+00] [-1.36152206e+00 2.35822535e+00 0.00000000e+00] [-1.18568564e-07 -1.59505917e-07 4.44679215e+00]] Unrelaxed Cell: [[ 2.72317532 0. 0. ] [-1.36158766 2.35833901 0. ] [ 0. 0. 4.44701539]] Supercell Size: 6 Unrelaxed Cell: [[ 3.26781038 0. 0. ] [-1.63390519 2.83000681 0. ] [ 0. 0. 5.33641847]] Unrelaxed Cell Vector: [3.2678103833840435, -1.6339051916920218, 2.8300068067611477, 0.0, 0.0, 5.3364184688041885] Unrelaxed Cell Energy: -3.3890130355411117 Energy of Unrelaxed Cell With Vacancy: -3.3890130355411117 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 00:27:41 -3.373323* 0.0045 FIRE: 1 00:27:43 -3.373326* 0.0044 FIRE: 2 00:27:45 -3.373331* 0.0043 FIRE: 3 00:27:47 -3.373338* 0.0041 FIRE: 4 00:27:49 -3.373347* 0.0038 FIRE: 5 00:27:50 -3.373357* 0.0035 FIRE: 6 00:27:52 -3.373368* 0.0032 FIRE: 7 00:27:54 -3.373379* 0.0028 FIRE: 8 00:27:56 -3.373390* 0.0023 FIRE: 9 00:27:58 -3.373401* 0.0017 FIRE: 10 00:27:59 -3.373410* 0.0011 FIRE: 11 00:28:01 -3.373416* 0.0007 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.007752 Iterations: 230 Function evaluations: 447 Current VFE: 0.007751831198225201 Energy of Supercell: -3.3890130355411117 Unrelaxed Cell Volume: 49.35080112035586 Current Relaxed Cell Volume: 49.34733484620608 Current Relaxation Volume: 0.0034662741497797356 Current Cell: [[ 3.26773408e+00 0.00000000e+00 0.00000000e+00] [-1.63386700e+00 2.82994065e+00 0.00000000e+00] [ 2.16624266e-07 -2.12346839e-08 5.33629301e+00]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 01:02:15 -3.373416* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.007752 Iterations: 144 Function evaluations: 311 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 01:26:03 -3.373416* 0.0007 FIRE: 1 01:26:05 -3.373416* 0.0007 FIRE: 2 01:26:07 -3.373417* 0.0007 FIRE: 3 01:26:09 -3.373417* 0.0006 FIRE: 4 01:26:10 -3.373418* 0.0006 FIRE: 5 01:26:12 -3.373419* 0.0006 FIRE: 6 01:26:14 -3.373419* 0.0005 FIRE: 7 01:26:16 -3.373420* 0.0005 FIRE: 8 01:26:18 -3.373421* 0.0004 FIRE: 9 01:26:19 -3.373422* 0.0004 FIRE: 10 01:26:21 -3.373423* 0.0004 FIRE: 11 01:26:23 -3.373424* 0.0003 FIRE: 12 01:26:25 -3.373425* 0.0003 FIRE: 13 01:26:27 -3.373425* 0.0002 FIRE: 14 01:26:29 -3.373426* 0.0002 FIRE: 15 01:26:31 -3.373426* 0.0001 FIRE: 16 01:26:32 -3.373426* 0.0001 FIRE: 17 01:26:34 -3.373426* 0.0001 FIRE: 18 01:26:36 -3.373426* 0.0001 FIRE: 19 01:26:38 -3.373426* 0.0001 FIRE: 20 01:26:40 -3.373426* 0.0001 Optimization terminated successfully. Current function value: 0.007742 Iterations: 207 Function evaluations: 465 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.007742218235925247 Vacancy Formation Energy (unrelaxed): 0.007844937582270006 Unrelaxed Cell Volume: 49.35080112035586 Relaxed Cell Volume: 49.34733484620608 Relaxation Volume: 0.0034662741497797356 Relaxed Cell Vector: [3.2677165919655025, -1.6338582464062341, 2.8299256760039775, 2.2303282014364654e-07, -2.1693731645450007e-08, 5.3362615826645605] Unrelaxed Cell Vector: [3.2678103833840435, -1.6339051916920218, 2.8300068067611477, 0.0, 0.0, 5.3364184688041885] Relaxed Cell: [[ 3.26771659e+00 0.00000000e+00 0.00000000e+00] [-1.63385825e+00 2.82992568e+00 0.00000000e+00] [ 2.23032820e-07 -2.16937316e-08 5.33626158e+00]] Unrelaxed Cell: [[ 3.26781038 0. 0. ] [-1.63390519 2.83000681 0. ] [ 0. 0. 5.33641847]] Supercell Size: 7 Unrelaxed Cell: [[ 3.81244545 0. 0. ] [-1.90622272 3.30167461 0. ] [ 0. 0. 6.22582155]] Unrelaxed Cell Vector: [3.8124454472813842, -1.9062227236406921, 3.3016746078880055, 0.0, 0.0, 6.22582154693822] Unrelaxed Cell Energy: -5.381627181436985 Energy of Unrelaxed Cell With Vacancy: -5.381627181436985 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 02:02:26 -5.365937* 0.0045 FIRE: 1 02:02:28 -5.365940* 0.0044 FIRE: 2 02:02:30 -5.365945* 0.0043 FIRE: 3 02:02:32 -5.365952* 0.0041 FIRE: 4 02:02:35 -5.365961* 0.0038 FIRE: 5 02:02:37 -5.365972* 0.0035 FIRE: 6 02:02:39 -5.365982* 0.0032 FIRE: 7 02:02:41 -5.365993* 0.0028 FIRE: 8 02:02:43 -5.366004* 0.0023 FIRE: 9 02:02:46 -5.366015* 0.0017 FIRE: 10 02:02:48 -5.366024* 0.0011 FIRE: 11 02:02:50 -5.366030* 0.0007 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.007752 Iterations: 248 Function evaluations: 480 Current VFE: 0.007751841767139389 Energy of Supercell: -5.381627181436985 Unrelaxed Cell Volume: 78.36724437167622 Current Relaxed Cell Volume: 78.36378347244663 Current Relaxation Volume: 0.003460899229594361 Current Cell: [[ 3.81238948e+00 0.00000000e+00 0.00000000e+00] [-1.90619464e+00 3.30162605e+00 0.00000000e+00] [ 2.04256968e-07 1.82034753e-07 6.22572956e+00]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 02:55:47 -5.366030* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.007752 Iterations: 150 Function evaluations: 319 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 03:31:05 -5.366030* 0.0007 FIRE: 1 03:31:07 -5.366031* 0.0007 FIRE: 2 03:31:09 -5.366031* 0.0007 FIRE: 3 03:31:11 -5.366031* 0.0006 FIRE: 4 03:31:13 -5.366032* 0.0006 FIRE: 5 03:31:16 -5.366033* 0.0006 FIRE: 6 03:31:18 -5.366033* 0.0005 FIRE: 7 03:31:20 -5.366034* 0.0005 FIRE: 8 03:31:22 -5.366035* 0.0004 FIRE: 9 03:31:24 -5.366036* 0.0004 FIRE: 10 03:31:27 -5.366037* 0.0004 FIRE: 11 03:31:29 -5.366038* 0.0003 FIRE: 12 03:31:31 -5.366039* 0.0003 FIRE: 13 03:31:33 -5.366040* 0.0002 FIRE: 14 03:31:35 -5.366040* 0.0002 FIRE: 15 03:31:37 -5.366040* 0.0001 FIRE: 16 03:31:40 -5.366040* 0.0001 FIRE: 17 03:31:42 -5.366040* 0.0001 FIRE: 18 03:31:44 -5.366040* 0.0001 FIRE: 19 03:31:46 -5.366040* 0.0001 FIRE: 20 03:31:48 -5.366040* 0.0001 Optimization terminated successfully. Current function value: 0.007742 Iterations: 198 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.0077419276051236 Vacancy Formation Energy (unrelaxed): 0.007844937582259348 Unrelaxed Cell Volume: 78.36724437167622 Relaxed Cell Volume: 78.36378347244663 Relaxation Volume: 0.003460899229594361 Relaxed Cell Vector: [3.8123766503868817, -1.9061882982838927, 3.301614965910373, 2.0885607405298522e-07, 1.8772627740529668e-07, 6.225706968677786] Unrelaxed Cell Vector: [3.8124454472813842, -1.9062227236406921, 3.3016746078880055, 0.0, 0.0, 6.22582154693822] Relaxed Cell: [[ 3.81237665e+00 0.00000000e+00 0.00000000e+00] [-1.90618830e+00 3.30161497e+00 0.00000000e+00] [ 2.08856074e-07 1.87726277e-07 6.22570697e+00]] Unrelaxed Cell: [[ 3.81244545 0. 0. ] [-1.90622272 3.30167461 0. ] [ 0. 0. 6.22582155]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.007844937582278444, 0.007844937582270006, 0.007844937582259348] Formation Energy By Size: [0.007743114832097664, 0.007742218235925247, 0.0077419276051236] Relaxation Volume By Size: [0.003479280520952699, 0.0034662741497797356, 0.003460899229594361] [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: [0.00784494 0.00784494] Fitting Results: (array([7.84493758e-03, 2.50322450e-12]), 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: [0.00774311 0.00774222] Fitting Results: (array([0.00774099, 0.00026602]), 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: [0.00347928 0.00346627] Fitting Results: (array([0.00344841, 0.00385903]), 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: [0.00784494 0.00784494] Fitting Results: (array([7.84493758e-03, 6.21840760e-12]), 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: [0.00774222 0.00774193] Fitting Results: (array([0.00774143, 0.00016955]), 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: [0.00346627 0.0034609 ] Fitting Results: (array([0.00345176, 0.00313557]), 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: [0.00784494 0.00784494 0.00784494] Fitting Results: (array([7.84493758e-03, 3.58103663e-12]), array([1.14728908e-29]), 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: [0.00774311 0.00774222 0.00774193] Fitting Results: (array([0.00774119, 0.00023802]), array([7.73803811e-15]), 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: [0.00347928 0.00346627 0.0034609 ] Fitting Results: (array([0.00344991, 0.00364904]), array([4.35123467e-13]), 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: [0.00784494 0.00784494 0.00784494] Fitting Results: (array([ 7.84493758e-03, 2.61417195e-11, -9.61765039e-11]), 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: [0.00774311 0.00774222 0.00774193] Fitting Results: (array([ 0.0077419 , -0.00034789, 0.00249774]), 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: [0.00347928 0.00346627 0.0034609 ] Fitting Results: (array([ 0.00345527, -0.00074458, 0.01873004]), 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: [0.00784494 0.00784494 0.00784494] Fitting Results: (array([ 7.84493758e-03, 1.53064634e-11, -2.25462384e-10]), 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: [0.00774311 0.00774222 0.00774193] Fitting Results: (array([ 7.74177308e-03, -6.64952470e-05, 5.85535320e-03]), 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: [0.00347928 0.00346627 0.0034609 ] Fitting Results: (array([0.00345431, 0.00136555, 0.04390803]), 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: [0.00784494 0.00784494 0.00784494] Fitting Results: (array([ 7.84493758e-03, 1.17302806e-11, -7.30626968e-10]), 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: [0.00774311 0.00774222 0.00774193] Fitting Results: (array([7.74168941e-03, 2.63797271e-05, 1.89746905e-02]), 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: [0.00347928 0.00346627 0.0034609 ] Fitting Results: (array([0.00345368, 0.002062 , 0.1422871 ]), 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: [[0.00784493758225842, 0.007844937582241219], [0.007844937582250711], [0.007844937582223186], [0.007844937582228137], [0.007844937582231362]] Formation Energy Fits By Size: [[0.007740986647776322, 0.007741433303917649], [0.007741186882639906], [0.00774190157245291], [0.0077417730810507256], [0.007741689414090432]] Relaxation Volume Fits By Size: [[0.00344840825531138, 0.0034517576330586066], [0.003449909773222478], [0.003455269077471019], [0.003454305548251624], [0.003453678147821924]] [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" 0.007844937582241219 "source-unit" "eV" "source-std-uncert-value" 9.91416201578943e-06 } "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" 0.5446350638973406 "source-unit" "angstrom" } "host-b" { "source-value" 0.5446350638973406 "source-unit" "angstrom" } "host-c" { "source-value" 0.8894030781340314 "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" 0.007844937582270388 "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" 0.5446350638973406 "source-unit" "angstrom" } "reservoir-b" { "source-value" 0.5446350638973406 "source-unit" "angstrom" } "reservoir-c" { "source-value" 0.8894030781340314 "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" 0.007741433303917649 "source-unit" "eV" "source-std-uncert-value" 9.925214551657716e-06 } "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" 0.5446350638973406 "source-unit" "angstrom" } "host-b" { "source-value" 0.5446350638973406 "source-unit" "angstrom" } "host-c" { "source-value" 0.8894030781340314 "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" 0.007844937582270388 "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" 0.5446350638973406 "source-unit" "angstrom" } "reservoir-b" { "source-value" 0.5446350638973406 "source-unit" "angstrom" } "reservoir-c" { "source-value" 0.8894030781340314 "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" 0.0034517576330586066 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0008110817750832203 } "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" 0.5446350638973406 "source-unit" "angstrom" } "host-b" { "source-value" 0.5446350638973406 "source-unit" "angstrom" } "host-c" { "source-value" 0.8894030781340314 "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" ] } } ]