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_000 [1.609962834887165, 2.6294088722213047] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 8.04981417 0. 0. ] [-4.02490709 6.97134357 0. ] [ 0. 0. 13.14704436]] Unrelaxed Cell Vector: [8.049814174435825, -4.024907087217913, 6.971343570805483, 0.0, 0.0, 13.147044361106524] Unrelaxed Cell Energy: -267.3613071038268 Energy of Unrelaxed Cell With Vacancy: -267.3613071038268 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:17 -265.222417* 0.0513 FIRE: 1 13:49:17 -265.222743* 0.0223 FIRE: 2 13:49:17 -265.222800* 0.0205 FIRE: 3 13:49:17 -265.222826* 0.0163 FIRE: 4 13:49:17 -265.222857* 0.0087 FIRE: 5 13:49:17 -265.222871* 0.0033 FIRE: 6 13:49:17 -265.222863* 0.0083 FIRE: 7 13:49:17 -265.222864* 0.0079 FIRE: 8 13:49:17 -265.222867* 0.0070 FIRE: 9 13:49:17 -265.222869* 0.0058 FIRE: 10 13:49:17 -265.222872* 0.0042 FIRE: 11 13:49:17 -265.222874* 0.0026 FIRE: 12 13:49:17 -265.222875* 0.0011 FIRE: 13 13:49:17 -265.222875* 0.0015 FIRE: 14 13:49:17 -265.222875* 0.0015 FIRE: 15 13:49:17 -265.222875* 0.0014 FIRE: 16 13:49:17 -265.222875* 0.0014 FIRE: 17 13:49:17 -265.222875* 0.0013 FIRE: 18 13:49:17 -265.222875* 0.0012 FIRE: 19 13:49:17 -265.222875* 0.0011 FIRE: 20 13:49:17 -265.222875* 0.0010 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068986 Iterations: 245 Function evaluations: 467 Current VFE: 1.0689858283483886 Energy of Supercell: -267.3613071038268 Unrelaxed Cell Volume: 737.7861022249887 Current Relaxed Cell Volume: 737.7971599926105 Current Relaxation Volume: -0.011057767621878156 Current Cell: [[ 8.04985328e+00 0.00000000e+00 0.00000000e+00] [-4.02492663e+00 6.97137750e+00 0.00000000e+00] [-5.25662530e-08 -8.69711020e-08 1.31471135e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:25 -265.222876* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068986 Iterations: 141 Function evaluations: 314 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:29 -265.222876* 0.0010 FIRE: 1 13:49:29 -265.222876* 0.0005 FIRE: 2 13:49:29 -265.222877* 0.0007 FIRE: 3 13:49:29 -265.222877* 0.0005 FIRE: 4 13:49:29 -265.222877* 0.0003 FIRE: 5 13:49:29 -265.222877* 0.0003 FIRE: 6 13:49:29 -265.222877* 0.0002 FIRE: 7 13:49:30 -265.222877* 0.0001 FIRE: 8 13:49:30 -265.222877* 0.0002 FIRE: 9 13:49:30 -265.222877* 0.0002 FIRE: 10 13:49:30 -265.222877* 0.0001 FIRE: 11 13:49:30 -265.222877* 0.0001 FIRE: 12 13:49:30 -265.222877* 0.0001 FIRE: 13 13:49:30 -265.222877* 0.0001 FIRE: 14 13:49:30 -265.222877* 0.0001 FIRE: 15 13:49:30 -265.222877* 0.0001 FIRE: 16 13:49:30 -265.222877* 0.0001 FIRE: 17 13:49:30 -265.222877* 0.0001 FIRE: 18 13:49:30 -265.222877* 0.0001 FIRE: 19 13:49:30 -265.222877* 0.0001 FIRE: 20 13:49:30 -265.222877* 0.0000 Optimization terminated successfully. Current function value: 1.068985 Iterations: 209 Function evaluations: 463 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.0689848945348217 Vacancy Formation Energy (unrelaxed): 1.0694452284152476 Unrelaxed Cell Volume: 737.7861022249887 Relaxed Cell Volume: 737.7971599926105 Relaxation Volume: -0.011057767621878156 Relaxed Cell Vector: [8.049853314001409, -4.024926644537013, 6.971377495276318, -5.352159983823157e-08, -8.777646263122464e-08, 13.147115877616965] Unrelaxed Cell Vector: [8.049814174435825, -4.024907087217913, 6.971343570805483, 0.0, 0.0, 13.147044361106524] Relaxed Cell: [[ 8.04985331e+00 0.00000000e+00 0.00000000e+00] [-4.02492664e+00 6.97137750e+00 0.00000000e+00] [-5.35215998e-08 -8.77764626e-08 1.31471159e+01]] Unrelaxed Cell: [[ 8.04981417 0. 0. ] [-4.02490709 6.97134357 0. ] [ 0. 0. 13.14704436]] Supercell Size: 6 Unrelaxed Cell: [[ 9.65977701 0. 0. ] [-4.8298885 8.36561228 0. ] [ 0. 0. 15.77645323]] Unrelaxed Cell Vector: [9.65977700932299, -4.829888504661495, 8.365612284966579, 0.0, 0.0, 15.776453233327828] Unrelaxed Cell Energy: -462.0003386754143 Energy of Unrelaxed Cell With Vacancy: -462.0003386754143 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:36 -459.861448* 0.0513 FIRE: 1 13:49:36 -459.861775* 0.0223 FIRE: 2 13:49:36 -459.861832* 0.0205 FIRE: 3 13:49:36 -459.861859* 0.0162 FIRE: 4 13:49:36 -459.861891* 0.0086 FIRE: 5 13:49:36 -459.861907* 0.0035 FIRE: 6 13:49:36 -459.861900* 0.0086 FIRE: 7 13:49:36 -459.861901* 0.0082 FIRE: 8 13:49:36 -459.861903* 0.0073 FIRE: 9 13:49:37 -459.861906* 0.0061 FIRE: 10 13:49:37 -459.861909* 0.0046 FIRE: 11 13:49:37 -459.861911* 0.0029 FIRE: 12 13:49:37 -459.861912* 0.0014 FIRE: 13 13:49:37 -459.861912* 0.0015 FIRE: 14 13:49:37 -459.861912* 0.0015 FIRE: 15 13:49:37 -459.861912* 0.0014 FIRE: 16 13:49:37 -459.861912* 0.0014 FIRE: 17 13:49:37 -459.861912* 0.0013 FIRE: 18 13:49:37 -459.861912* 0.0012 FIRE: 19 13:49:37 -459.861912* 0.0012 FIRE: 20 13:49:37 -459.861912* 0.0011 FIRE: 21 13:49:37 -459.861912* 0.0011 FIRE: 22 13:49:37 -459.861912* 0.0010 FIRE: 23 13:49:37 -459.861913* 0.0009 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068980 Iterations: 230 Function evaluations: 458 Current VFE: 1.068980458607939 Energy of Supercell: -462.0003386754143 Unrelaxed Cell Volume: 1274.8943846447803 Current Relaxed Cell Volume: 1274.90545110245 Current Relaxation Volume: -0.011066457669585361 Current Cell: [[ 9.65980438e+00 0.00000000e+00 0.00000000e+00] [-4.82990222e+00 8.36563606e+00 0.00000000e+00] [-3.72380470e-07 1.09185003e-07 1.57765006e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:51 -459.861913* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068980 Iterations: 141 Function evaluations: 313 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:59 -459.861913* 0.0009 FIRE: 1 13:49:59 -459.861913* 0.0007 FIRE: 2 13:49:59 -459.861914* 0.0003 FIRE: 3 13:49:59 -459.861914* 0.0002 FIRE: 4 13:49:59 -459.861914* 0.0004 FIRE: 5 13:49:59 -459.861914* 0.0003 FIRE: 6 13:49:59 -459.861914* 0.0003 FIRE: 7 13:49:59 -459.861914* 0.0003 FIRE: 8 13:49:59 -459.861914* 0.0002 FIRE: 9 13:49:59 -459.861914* 0.0001 FIRE: 10 13:49:59 -459.861914* 0.0001 FIRE: 11 13:49:59 -459.861914* 0.0001 FIRE: 12 13:49:59 -459.861914* 0.0001 FIRE: 13 13:49:59 -459.861914* 0.0001 FIRE: 14 13:49:59 -459.861914* 0.0001 FIRE: 15 13:49:59 -459.861914* 0.0001 FIRE: 16 13:49:59 -459.861914* 0.0001 FIRE: 17 13:49:59 -459.861914* 0.0001 FIRE: 18 13:49:59 -459.861914* 0.0000 FIRE: 19 13:49:59 -459.861914* 0.0000 FIRE: 20 13:49:59 -459.861914* 0.0000 Optimization terminated successfully. Current function value: 1.068979 Iterations: 172 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.068979498612748 Vacancy Formation Energy (unrelaxed): 1.0694452284153613 Unrelaxed Cell Volume: 1274.8943846447803 Relaxed Cell Volume: 1274.90545110245 Relaxation Volume: -0.011066457669585361 Relaxed Cell Vector: [9.659804843676064, -4.829902365514314, 8.365636417885574, -3.708501600826856e-07, 1.124099427677677e-07, 15.776501753575062] Unrelaxed Cell Vector: [9.65977700932299, -4.829888504661495, 8.365612284966579, 0.0, 0.0, 15.776453233327828] Relaxed Cell: [[ 9.65980484e+00 0.00000000e+00 0.00000000e+00] [-4.82990237e+00 8.36563642e+00 0.00000000e+00] [-3.70850160e-07 1.12409943e-07 1.57765018e+01]] Unrelaxed Cell: [[ 9.65977701 0. 0. ] [-4.8298885 8.36561228 0. ] [ 0. 0. 15.77645323]] Supercell Size: 7 Unrelaxed Cell: [[11.26973984 0. 0. ] [-5.63486992 9.759881 0. ] [ 0. 0. 18.40586211]] Unrelaxed Cell Vector: [11.269739844210156, -5.634869922105078, 9.759880999127676, 0.0, 0.0, 18.405862105549133] Unrelaxed Cell Energy: -733.6394266929963 Energy of Unrelaxed Cell With Vacancy: -733.6394266929963 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:09 -731.500536* 0.0513 FIRE: 1 13:50:09 -731.500863* 0.0223 FIRE: 2 13:50:09 -731.500920* 0.0205 FIRE: 3 13:50:09 -731.500947* 0.0162 FIRE: 4 13:50:09 -731.500980* 0.0086 FIRE: 5 13:50:09 -731.500996* 0.0035 FIRE: 6 13:50:09 -731.500989* 0.0087 FIRE: 7 13:50:09 -731.500990* 0.0082 FIRE: 8 13:50:09 -731.500992* 0.0073 FIRE: 9 13:50:09 -731.500995* 0.0061 FIRE: 10 13:50:09 -731.500998* 0.0046 FIRE: 11 13:50:10 -731.501000* 0.0029 FIRE: 12 13:50:10 -731.501001* 0.0015 FIRE: 13 13:50:10 -731.501002* 0.0015 FIRE: 14 13:50:10 -731.501002* 0.0015 FIRE: 15 13:50:10 -731.501002* 0.0015 FIRE: 16 13:50:10 -731.501002* 0.0015 FIRE: 17 13:50:10 -731.501002* 0.0015 FIRE: 18 13:50:10 -731.501002* 0.0014 FIRE: 19 13:50:10 -731.501002* 0.0014 FIRE: 20 13:50:10 -731.501002* 0.0014 FIRE: 21 13:50:10 -731.501002* 0.0013 FIRE: 22 13:50:10 -731.501002* 0.0012 FIRE: 23 13:50:10 -731.501002* 0.0012 FIRE: 24 13:50:10 -731.501003* 0.0011 FIRE: 25 13:50:10 -731.501003* 0.0009 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068979 Iterations: 189 Function evaluations: 401 Current VFE: 1.068978568687612 Energy of Supercell: -733.6394266929963 Unrelaxed Cell Volume: 2024.485064505371 Current Relaxed Cell Volume: 2024.4961321353112 Current Relaxation Volume: -0.011067629940271217 Current Cell: [[ 1.12697600e+01 0.00000000e+00 0.00000000e+00] [-5.63488003e+00 9.75989841e+00 0.00000000e+00] [ 2.82885327e-07 -1.30859500e-07 1.84058971e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:22 -731.501003* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.068979 Iterations: 136 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:31 -731.501003* 0.0009 FIRE: 1 13:50:31 -731.501003* 0.0008 FIRE: 2 13:50:31 -731.501004* 0.0004 FIRE: 3 13:50:31 -731.501004* 0.0002 FIRE: 4 13:50:31 -731.501004* 0.0003 FIRE: 5 13:50:31 -731.501004* 0.0003 FIRE: 6 13:50:31 -731.501004* 0.0002 FIRE: 7 13:50:31 -731.501004* 0.0002 FIRE: 8 13:50:31 -731.501004* 0.0002 FIRE: 9 13:50:31 -731.501004* 0.0001 FIRE: 10 13:50:31 -731.501004* 0.0001 FIRE: 11 13:50:31 -731.501004* 0.0001 FIRE: 12 13:50:31 -731.501004* 0.0001 FIRE: 13 13:50:31 -731.501004* 0.0001 FIRE: 14 13:50:31 -731.501004* 0.0001 FIRE: 15 13:50:31 -731.501004* 0.0001 FIRE: 16 13:50:31 -731.501004* 0.0001 FIRE: 17 13:50:31 -731.501004* 0.0001 FIRE: 18 13:50:31 -731.501004* 0.0001 FIRE: 19 13:50:31 -731.501004* 0.0001 FIRE: 20 13:50:31 -731.501004* 0.0001 Optimization terminated successfully. Current function value: 1.068977 Iterations: 229 Function evaluations: 488 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.0689774435433037 Vacancy Formation Energy (unrelaxed): 1.0694452284153613 Unrelaxed Cell Volume: 2024.485064505371 Relaxed Cell Volume: 2024.4961321353112 Relaxation Volume: -0.011067629940271217 Relaxed Cell Vector: [11.26976037170579, -5.634880148159197, 9.759898968784606, 2.8832342530980766e-07, -1.3115044820906064e-07, 18.405897559748333] Unrelaxed Cell Vector: [11.269739844210156, -5.634869922105078, 9.759880999127676, 0.0, 0.0, 18.405862105549133] Relaxed Cell: [[ 1.12697604e+01 0.00000000e+00 0.00000000e+00] [-5.63488015e+00 9.75989897e+00 0.00000000e+00] [ 2.88323425e-07 -1.31150448e-07 1.84058976e+01]] Unrelaxed Cell: [[11.26973984 0. 0. ] [-5.63486992 9.759881 0. ] [ 0. 0. 18.40586211]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.0694452284152476, 1.0694452284153613, 1.0694452284153613] Formation Energy By Size: [1.0689848945348217, 1.068979498612748, 1.0689774435433037] Relaxation Volume By Size: [-0.011057767621878156, -0.011066457669585361, -0.011067629940271217] [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: [1.06944523 1.06944523] Fitting Results: (array([ 1.06944523e+00, -3.37276552e-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: [1.06898489 1.0689795 ] Fitting Results: (array([1.06897209, 0.00160099]), 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: [-0.01105777 -0.01106646] Fitting Results: (array([-0.01107839, 0.00257837]), 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: [1.06944523 1.06944523] Fitting Results: (array([1.06944523e+00, 6.00922453e-19]), 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: [1.0689795 1.06897744] Fitting Results: (array([1.06897395, 0.00119887]), 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: [-0.01106646 -0.01106763] Fitting Results: (array([-0.01106962, 0.00068387]), 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: [1.06944523 1.06944523 1.06944523] Fitting Results: (array([ 1.06944523e+00, -2.39724131e-11]), array([9.48432907e-28]), 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: [1.06898489 1.0689795 1.06897744] Fitting Results: (array([1.06897292, 0.00148427]), array([1.34428723e-13]), 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: [-0.01105777 -0.01106646 -0.01106763] Fitting Results: (array([-0.01107446, 0.00202846]), array([2.98376846e-12]), 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: [1.06944523 1.06944523 1.06944523] Fitting Results: (array([ 1.06944523e+00, 1.81152831e-10, -8.74451774e-10]), 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: [1.06898489 1.0689795 1.06897744] Fitting Results: (array([ 1.06897590e+00, -9.57824648e-04, 1.04106679e-02]), 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: [-0.01105777 -0.01106646 -0.01106763] Fitting Results: (array([-0.01106043, -0.00947685, 0.0490473 ]), 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: [1.06944523 1.06944523 1.06944523] Fitting Results: (array([ 1.06944523e+00, 8.26369920e-11, -2.04993916e-09]), 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: [1.06898489 1.0689795 1.06897744] Fitting Results: (array([1.06897536e+00, 2.15042409e-04, 2.44052748e-02]), 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: [-0.01105777 -0.01106646 -0.01106763] Fitting Results: (array([-0.01106295, -0.00395118, 0.11497945]), 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: [1.06944523 1.06944523 1.06944523] Fitting Results: (array([ 1.06944523e+00, 5.01217855e-11, -6.64297434e-09]), 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: [1.06898489 1.0689795 1.06897744] Fitting Results: (array([1.06897502e+00, 6.02147881e-04, 7.90870371e-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: [-0.01105777 -0.01106646 -0.01106763] Fitting Results: (array([-0.01106459, -0.00212742, 0.37259912]), 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: [[1.0694452284155174, 1.0694452284153613], [1.0694452284154479], [1.0694452284151972], [1.0694452284152425], [1.069445228415272]] Formation Energy Fits By Size: [[1.0689720866318781, 1.0689739483070833], [1.0689729212163521], [1.068975900063347], [1.0689753645076132], [1.0689750157813989]] Relaxation Volume Fits By Size: [[-0.011078394548304055, -0.011069623723484957], [-0.011074462608835035], [-0.011060428503916551], [-0.01106295164302751], [-0.01106459458081346]] [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" 1.0694452284153613 "source-unit" "eV" "source-std-uncert-value" 1.1251443083892928e-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" 1.609962834887165 "source-unit" "angstrom" } "host-b" { "source-value" 1.609962834887165 "source-unit" "angstrom" } "host-c" { "source-value" 2.6294088722213047 "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" 1.06944522841533 "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" 1.609962834887165 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.609962834887165 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.6294088722213047 "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" 1.0689739483070833 "source-unit" "eV" "source-std-uncert-value" 2.2528431431559127e-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" 1.609962834887165 "source-unit" "angstrom" } "host-b" { "source-value" 1.609962834887165 "source-unit" "angstrom" } "host-c" { "source-value" 2.6294088722213047 "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" 1.06944522841533 "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" 1.609962834887165 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.609962834887165 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.6294088722213047 "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" -0.011069623723484957 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00024718861072031397 } "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" 1.609962834887165 "source-unit" "angstrom" } "host-b" { "source-value" 1.609962834887165 "source-unit" "angstrom" } "host-c" { "source-value" 2.6294088722213047 "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" ] } } ]