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: Tl hcp LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [2.820437231510562, 4.605846642014142] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.10218616 0. 0. ] [-7.05109308 12.21285146 0. ] [ 0. 0. 23.02923321]] Unrelaxed Cell Vector: [14.10218615755281, -7.051093078776405, 12.212851461337992, 0.0, 0.0, 23.02923321007071] Unrelaxed Cell Energy: -1201.3613632069555 Energy of Unrelaxed Cell With Vacancy: -1201.3613632069555 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:42 -1191.750472* 0.5271 FIRE: 1 13:44:42 -1191.781085* 0.3504 FIRE: 2 13:44:42 -1191.804866* 0.0953 FIRE: 3 13:44:42 -1191.801475* 0.2127 FIRE: 4 13:44:42 -1191.803768* 0.1885 FIRE: 5 13:44:42 -1191.807348* 0.1430 FIRE: 6 13:44:42 -1191.810659* 0.0818 FIRE: 7 13:44:42 -1191.812320* 0.0250 FIRE: 8 13:44:42 -1191.811919* 0.0538 FIRE: 9 13:44:42 -1191.811970* 0.0522 FIRE: 10 13:44:42 -1191.812066* 0.0489 FIRE: 11 13:44:42 -1191.812196* 0.0442 FIRE: 12 13:44:42 -1191.812342* 0.0381 FIRE: 13 13:44:42 -1191.812489* 0.0312 FIRE: 14 13:44:42 -1191.812618* 0.0240 FIRE: 15 13:44:42 -1191.812716* 0.0163 FIRE: 16 13:44:42 -1191.812777* 0.0074 FIRE: 17 13:44:42 -1191.812788* 0.0096 FIRE: 18 13:44:42 -1191.812789* 0.0095 FIRE: 19 13:44:42 -1191.812791* 0.0094 FIRE: 20 13:44:42 -1191.812794* 0.0092 FIRE: 21 13:44:42 -1191.812797* 0.0090 FIRE: 22 13:44:42 -1191.812801* 0.0087 FIRE: 23 13:44:42 -1191.812806* 0.0083 FIRE: 24 13:44:42 -1191.812811* 0.0079 FIRE: 25 13:44:42 -1191.812817* 0.0074 FIRE: 26 13:44:42 -1191.812824* 0.0069 FIRE: 27 13:44:42 -1191.812832* 0.0062 FIRE: 28 13:44:42 -1191.812840* 0.0054 FIRE: 29 13:44:42 -1191.812848* 0.0045 FIRE: 30 13:44:43 -1191.812857* 0.0039 FIRE: 31 13:44:43 -1191.812866* 0.0042 FIRE: 32 13:44:43 -1191.812876* 0.0045 FIRE: 33 13:44:43 -1191.812887* 0.0046 FIRE: 34 13:44:43 -1191.812899* 0.0042 FIRE: 35 13:44:43 -1191.812912* 0.0033 FIRE: 36 13:44:43 -1191.812923* 0.0019 FIRE: 37 13:44:43 -1191.812930* 0.0014 FIRE: 38 13:44:43 -1191.812933* 0.0027 FIRE: 39 13:44:43 -1191.812933* 0.0026 FIRE: 40 13:44:43 -1191.812933* 0.0024 FIRE: 41 13:44:43 -1191.812934* 0.0022 FIRE: 42 13:44:43 -1191.812934* 0.0018 FIRE: 43 13:44:43 -1191.812935* 0.0014 FIRE: 44 13:44:43 -1191.812935* 0.0010 FIRE: 45 13:44:43 -1191.812936* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.742877 Iterations: 348 Function evaluations: 644 Current VFE: 4.742876539122108 Energy of Supercell: -1201.3613632069555 Unrelaxed Cell Volume: 3966.276585435283 Current Relaxed Cell Volume: 3965.6919070662902 Current Relaxation Volume: 0.5846783689926269 Current Cell: [[ 1.41015115e+01 0.00000000e+00 0.00000000e+00] [-7.05075568e+00 1.22122674e+01 0.00000000e+00] [ 6.16309009e-07 3.93204206e-07 2.30280414e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:32 -1191.813041* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.742877 Iterations: 168 Function evaluations: 350 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:55 -1191.813041* 0.0009 FIRE: 1 13:45:55 -1191.813042* 0.0006 FIRE: 2 13:45:55 -1191.813042* 0.0004 FIRE: 3 13:45:55 -1191.813042* 0.0004 FIRE: 4 13:45:55 -1191.813043* 0.0003 FIRE: 5 13:45:55 -1191.813043* 0.0003 FIRE: 6 13:45:55 -1191.813043* 0.0003 FIRE: 7 13:45:55 -1191.813043* 0.0003 FIRE: 8 13:45:55 -1191.813043* 0.0003 FIRE: 9 13:45:56 -1191.813043* 0.0002 FIRE: 10 13:45:56 -1191.813043* 0.0002 FIRE: 11 13:45:56 -1191.813043* 0.0001 FIRE: 12 13:45:56 -1191.813043* 0.0001 FIRE: 13 13:45:56 -1191.813043* 0.0001 FIRE: 14 13:45:56 -1191.813043* 0.0001 FIRE: 15 13:45:56 -1191.813043* 0.0001 FIRE: 16 13:45:56 -1191.813043* 0.0001 FIRE: 17 13:45:56 -1191.813043* 0.0001 FIRE: 18 13:45:56 -1191.813043* 0.0001 FIRE: 19 13:45:57 -1191.813043* 0.0000 FIRE: 20 13:45:57 -1191.813043* 0.0000 Optimization terminated successfully. Current function value: 4.742875 Iterations: 193 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 4.742874945795393 Vacancy Formation Energy (unrelaxed): 4.805445452829872 Unrelaxed Cell Volume: 3966.276585435283 Relaxed Cell Volume: 3965.6919070662902 Relaxation Volume: 0.5846783689926269 Relaxed Cell Vector: [14.10151232276284, -7.050756002925832, 12.212267798396809, 6.208137758650661e-07, 4.0070842905709e-07, 23.028035848035675] Unrelaxed Cell Vector: [14.10218615755281, -7.051093078776405, 12.212851461337992, 0.0, 0.0, 23.02923321007071] Relaxed Cell: [[ 1.41015123e+01 0.00000000e+00 0.00000000e+00] [-7.05075600e+00 1.22122678e+01 0.00000000e+00] [ 6.20813776e-07 4.00708429e-07 2.30280358e+01]] Unrelaxed Cell: [[14.10218616 0. 0. ] [-7.05109308 12.21285146 0. ] [ 0. 0. 23.02923321]] Supercell Size: 6 Unrelaxed Cell: [[16.92262339 0. 0. ] [-8.46131169 14.65542175 0. ] [ 0. 0. 27.63507985]] Unrelaxed Cell Vector: [16.92262338906337, -8.461311694531686, 14.65542175360559, 0.0, 0.0, 27.63507985208485] Unrelaxed Cell Energy: -2075.9524356219335 Energy of Unrelaxed Cell With Vacancy: -2075.9524356219335 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:33 -2066.341545* 0.5271 FIRE: 1 13:46:33 -2066.372170* 0.3503 FIRE: 2 13:46:33 -2066.395957* 0.0947 FIRE: 3 13:46:33 -2066.392598* 0.2136 FIRE: 4 13:46:34 -2066.394925* 0.1892 FIRE: 5 13:46:34 -2066.398572* 0.1433 FIRE: 6 13:46:34 -2066.401983* 0.0815 FIRE: 7 13:46:34 -2066.403772* 0.0265 FIRE: 8 13:46:34 -2066.403507* 0.0562 FIRE: 9 13:46:34 -2066.403559* 0.0546 FIRE: 10 13:46:34 -2066.403657* 0.0514 FIRE: 11 13:46:34 -2066.403789* 0.0467 FIRE: 12 13:46:35 -2066.403939* 0.0408 FIRE: 13 13:46:35 -2066.404091* 0.0338 FIRE: 14 13:46:35 -2066.404227* 0.0260 FIRE: 15 13:46:35 -2066.404333* 0.0179 FIRE: 16 13:46:35 -2066.404406* 0.0097 FIRE: 17 13:46:35 -2066.404432* 0.0125 FIRE: 18 13:46:35 -2066.404433* 0.0124 FIRE: 19 13:46:35 -2066.404436* 0.0123 FIRE: 20 13:46:35 -2066.404439* 0.0121 FIRE: 21 13:46:35 -2066.404444* 0.0119 FIRE: 22 13:46:35 -2066.404449* 0.0116 FIRE: 23 13:46:36 -2066.404455* 0.0112 FIRE: 24 13:46:36 -2066.404462* 0.0108 FIRE: 25 13:46:36 -2066.404470* 0.0103 FIRE: 26 13:46:36 -2066.404480* 0.0097 FIRE: 27 13:46:36 -2066.404490* 0.0089 FIRE: 28 13:46:36 -2066.404502* 0.0080 FIRE: 29 13:46:36 -2066.404514* 0.0069 FIRE: 30 13:46:36 -2066.404528* 0.0058 FIRE: 31 13:46:36 -2066.404542* 0.0045 FIRE: 32 13:46:36 -2066.404556* 0.0043 FIRE: 33 13:46:36 -2066.404571* 0.0042 FIRE: 34 13:46:36 -2066.404587* 0.0036 FIRE: 35 13:46:36 -2066.404601* 0.0026 FIRE: 36 13:46:37 -2066.404612* 0.0019 FIRE: 37 13:46:37 -2066.404618* 0.0018 FIRE: 38 13:46:37 -2066.404619* 0.0035 FIRE: 39 13:46:37 -2066.404619* 0.0034 FIRE: 40 13:46:37 -2066.404620* 0.0032 FIRE: 41 13:46:37 -2066.404621* 0.0029 FIRE: 42 13:46:37 -2066.404622* 0.0025 FIRE: 43 13:46:37 -2066.404624* 0.0021 FIRE: 44 13:46:37 -2066.404625* 0.0021 FIRE: 45 13:46:37 -2066.404627* 0.0020 FIRE: 46 13:46:37 -2066.404628* 0.0020 FIRE: 47 13:46:37 -2066.404629* 0.0018 FIRE: 48 13:46:38 -2066.404631* 0.0016 FIRE: 49 13:46:38 -2066.404632* 0.0012 FIRE: 50 13:46:38 -2066.404633* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.742295 Iterations: 402 Function evaluations: 715 Current VFE: 4.742294891681922 Energy of Supercell: -2075.9524356219335 Unrelaxed Cell Volume: 6853.7259396321615 Current Relaxed Cell Volume: 6853.137154745302 Current Relaxation Volume: 0.5887848868596848 Current Cell: [[ 1.69221432e+01 0.00000000e+00 0.00000000e+00] [-8.46107160e+00 1.46550065e+01 0.00000000e+00] [ 8.95438394e-07 -6.48356327e-07 2.76342729e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:30 -2066.404695* 0.0013 FIRE: 1 13:48:30 -2066.404696* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.742294 Iterations: 144 Function evaluations: 325 Current VFE: 4.7422943609258255 Energy of Supercell: -2075.9524356219335 Unrelaxed Cell Volume: 6853.7259396321615 Current Relaxed Cell Volume: 6853.136843129783 Current Relaxation Volume: 0.5890965023781973 Current Cell: [[ 1.69221432e+01 0.00000000e+00 0.00000000e+00] [-8.46107111e+00 1.46550060e+01 0.00000000e+00] [ 9.07513470e-07 -6.55405063e-07 2.76342725e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:05 -2066.404696* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.742294 Iterations: 152 Function evaluations: 336 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:26 -2066.404696* 0.0008 FIRE: 1 13:49:26 -2066.404696* 0.0006 FIRE: 2 13:49:26 -2066.404697* 0.0005 FIRE: 3 13:49:26 -2066.404697* 0.0005 FIRE: 4 13:49:27 -2066.404698* 0.0004 FIRE: 5 13:49:27 -2066.404698* 0.0002 FIRE: 6 13:49:27 -2066.404698* 0.0002 FIRE: 7 13:49:27 -2066.404698* 0.0003 FIRE: 8 13:49:27 -2066.404698* 0.0001 FIRE: 9 13:49:27 -2066.404698* 0.0001 FIRE: 10 13:49:27 -2066.404698* 0.0001 FIRE: 11 13:49:27 -2066.404698* 0.0001 FIRE: 12 13:49:27 -2066.404698* 0.0001 FIRE: 13 13:49:27 -2066.404698* 0.0001 FIRE: 14 13:49:27 -2066.404698* 0.0001 FIRE: 15 13:49:27 -2066.404698* 0.0001 FIRE: 16 13:49:27 -2066.404698* 0.0001 FIRE: 17 13:49:27 -2066.404698* 0.0001 FIRE: 18 13:49:27 -2066.404698* 0.0001 FIRE: 19 13:49:27 -2066.404698* 0.0001 FIRE: 20 13:49:27 -2066.404698* 0.0001 Optimization terminated successfully. Current function value: 4.742292 Iterations: 220 Function evaluations: 481 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 4.742291736963125 Vacancy Formation Energy (unrelaxed): 4.805445452822369 Unrelaxed Cell Volume: 6853.7259396321615 Relaxed Cell Volume: 6853.136843129783 Relaxation Volume: 0.5890965023781973 Relaxed Cell Vector: [16.92214364115174, -8.461071973535308, 14.655006102101183, 9.414333728900293e-07, -6.373281860600546e-07, 27.63426828670346] Unrelaxed Cell Vector: [16.92262338906337, -8.461311694531686, 14.65542175360559, 0.0, 0.0, 27.63507985208485] Relaxed Cell: [[ 1.69221436e+01 0.00000000e+00 0.00000000e+00] [-8.46107197e+00 1.46550061e+01 0.00000000e+00] [ 9.41433373e-07 -6.37328186e-07 2.76342683e+01]] Unrelaxed Cell: [[16.92262339 0. 0. ] [-8.46131169 14.65542175 0. ] [ 0. 0. 27.63507985]] Supercell Size: 7 Unrelaxed Cell: [[19.74306062 0. 0. ] [-9.87153031 17.09799205 0. ] [ 0. 0. 32.24092649]] Unrelaxed Cell Vector: [19.743060620573935, -9.871530310286968, 17.09799204587319, 0.0, 0.0, 32.24092649409899] Unrelaxed Cell Energy: -3296.535580639104 Energy of Unrelaxed Cell With Vacancy: -3296.535580639104 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:07 -3286.924690* 0.5271 FIRE: 1 13:50:07 -3286.955317* 0.3503 FIRE: 2 13:50:07 -3286.979109* 0.0942 FIRE: 3 13:50:07 -3286.975759* 0.2137 FIRE: 4 13:50:07 -3286.978086* 0.1893 FIRE: 5 13:50:07 -3286.981737* 0.1435 FIRE: 6 13:50:07 -3286.985159* 0.0817 FIRE: 7 13:50:07 -3286.986970* 0.0252 FIRE: 8 13:50:08 -3286.986750* 0.0560 FIRE: 9 13:50:08 -3286.986804* 0.0544 FIRE: 10 13:50:08 -3286.986905* 0.0512 FIRE: 11 13:50:08 -3286.987042* 0.0466 FIRE: 12 13:50:08 -3286.987199* 0.0407 FIRE: 13 13:50:08 -3286.987358* 0.0338 FIRE: 14 13:50:08 -3286.987503* 0.0261 FIRE: 15 13:50:08 -3286.987619* 0.0182 FIRE: 16 13:50:08 -3286.987704* 0.0104 FIRE: 17 13:50:08 -3286.987746* 0.0141 FIRE: 18 13:50:08 -3286.987751* 0.0170 FIRE: 19 13:50:08 -3286.987754* 0.0169 FIRE: 20 13:50:08 -3286.987760* 0.0166 FIRE: 21 13:50:08 -3286.987768* 0.0162 FIRE: 22 13:50:08 -3286.987779* 0.0158 FIRE: 23 13:50:08 -3286.987792* 0.0152 FIRE: 24 13:50:08 -3286.987806* 0.0145 FIRE: 25 13:50:08 -3286.987821* 0.0137 FIRE: 26 13:50:08 -3286.987838* 0.0127 FIRE: 27 13:50:09 -3286.987856* 0.0115 FIRE: 28 13:50:09 -3286.987874* 0.0101 FIRE: 29 13:50:09 -3286.987891* 0.0084 FIRE: 30 13:50:09 -3286.987908* 0.0066 FIRE: 31 13:50:09 -3286.987922* 0.0062 FIRE: 32 13:50:09 -3286.987936* 0.0076 FIRE: 33 13:50:09 -3286.987952* 0.0084 FIRE: 34 13:50:09 -3286.987970* 0.0081 FIRE: 35 13:50:09 -3286.987990* 0.0066 FIRE: 36 13:50:09 -3286.988009* 0.0038 FIRE: 37 13:50:09 -3286.988019* 0.0015 FIRE: 38 13:50:09 -3286.988018* 0.0040 FIRE: 39 13:50:09 -3286.988018* 0.0038 FIRE: 40 13:50:09 -3286.988019* 0.0035 FIRE: 41 13:50:09 -3286.988021* 0.0031 FIRE: 42 13:50:09 -3286.988022* 0.0026 FIRE: 43 13:50:09 -3286.988024* 0.0020 FIRE: 44 13:50:09 -3286.988025* 0.0014 FIRE: 45 13:50:09 -3286.988026* 0.0013 FIRE: 46 13:50:09 -3286.988027* 0.0014 FIRE: 47 13:50:10 -3286.988028* 0.0015 FIRE: 48 13:50:10 -3286.988029* 0.0016 FIRE: 49 13:50:10 -3286.988031* 0.0016 FIRE: 50 13:50:10 -3286.988032* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.742064 Iterations: 260 Function evaluations: 515 Current VFE: 4.742063527328355 Energy of Supercell: -3296.535580639104 Unrelaxed Cell Volume: 10883.462950434427 Current Relaxed Cell Volume: 10882.87203176695 Current Relaxation Volume: 0.5909186674762168 Current Cell: [[ 1.97427046e+01 0.00000000e+00 0.00000000e+00] [-9.87135262e+00 1.70976828e+01 0.00000000e+00] [-3.36911820e-07 1.09989389e-06 3.22403404e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:05 -3286.988072* 0.0015 FIRE: 1 13:51:06 -3286.988073* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.742062 Iterations: 156 Function evaluations: 347 Current VFE: 4.742062436201195 Energy of Supercell: -3296.535580639104 Unrelaxed Cell Volume: 10883.462950434427 Current Relaxed Cell Volume: 10882.871777343944 Current Relaxation Volume: 0.5911730904826982 Current Cell: [[ 1.97427039e+01 0.00000000e+00 0.00000000e+00] [-9.87135266e+00 1.70976835e+01 0.00000000e+00] [-3.42531354e-07 1.11822080e-06 3.22403395e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:40 -3286.988073* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.742062 Iterations: 153 Function evaluations: 337 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:14 -3286.988073* 0.0008 FIRE: 1 13:52:14 -3286.988073* 0.0006 FIRE: 2 13:52:14 -3286.988074* 0.0005 FIRE: 3 13:52:14 -3286.988075* 0.0006 FIRE: 4 13:52:14 -3286.988076* 0.0005 FIRE: 5 13:52:14 -3286.988077* 0.0002 FIRE: 6 13:52:14 -3286.988078* 0.0004 FIRE: 7 13:52:14 -3286.988078* 0.0004 FIRE: 8 13:52:14 -3286.988078* 0.0002 FIRE: 9 13:52:14 -3286.988078* 0.0003 FIRE: 10 13:52:15 -3286.988078* 0.0003 FIRE: 11 13:52:15 -3286.988078* 0.0002 FIRE: 12 13:52:15 -3286.988078* 0.0001 FIRE: 13 13:52:15 -3286.988078* 0.0001 FIRE: 14 13:52:15 -3286.988078* 0.0002 FIRE: 15 13:52:15 -3286.988078* 0.0002 FIRE: 16 13:52:15 -3286.988079* 0.0002 FIRE: 17 13:52:15 -3286.988079* 0.0001 FIRE: 18 13:52:15 -3286.988079* 0.0001 FIRE: 19 13:52:15 -3286.988079* 0.0002 FIRE: 20 13:52:15 -3286.988079* 0.0002 Optimization terminated successfully. Current function value: 4.742057 Iterations: 194 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 4.742056607418817 Vacancy Formation Energy (unrelaxed): 4.80544545282919 Unrelaxed Cell Volume: 10883.462950434427 Relaxed Cell Volume: 10882.871777343944 Relaxation Volume: 0.5911730904826982 Relaxed Cell Vector: [19.742704248756535, -9.871352153925804, 17.097683852969265, -3.4767503936451883e-07, 1.1409193500537672e-06, 32.24033645346496] Unrelaxed Cell Vector: [19.743060620573935, -9.871530310286968, 17.09799204587319, 0.0, 0.0, 32.24092649409899] Relaxed Cell: [[ 1.97427042e+01 0.00000000e+00 0.00000000e+00] [-9.87135215e+00 1.70976839e+01 0.00000000e+00] [-3.47675039e-07 1.14091935e-06 3.22403365e+01]] Unrelaxed Cell: [[19.74306062 0. 0. ] [-9.87153031 17.09799205 0. ] [ 0. 0. 32.24092649]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.805445452829872, 4.805445452822369, 4.80544545282919] Formation Energy By Size: [4.742874945795393, 4.742291736963125, 4.742056607418817] Relaxation Volume By Size: [0.5846783689926269, 0.5890965023781973, 0.5911730904826982] [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: [4.80544545 4.80544545] Fitting Results: (array([4.80544545e+00, 2.22602532e-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: [4.74287495 4.74229174] Fitting Results: (array([4.74149063, 0.17303998]), 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: [0.58467837 0.5890965 ] Fitting Results: (array([ 0.59516537, -1.31087474]), 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: [4.80544545 4.80544545] Fitting Results: (array([ 4.80544545e+00, -3.97959767e-09]), 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: [4.74229174 4.74205661] Fitting Results: (array([4.7416567 , 0.13716754]), 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: [0.5890965 0.59117309] Fitting Results: (array([ 0.59470493, -1.21141937]), 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: [4.80544545 4.80544545 4.80544545] Fitting Results: (array([4.80544545e+00, 4.25199149e-10]), array([3.20165216e-23]), 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: [4.74287495 4.74229174 4.74205661] Fitting Results: (array([4.74156508, 0.1626275 ]), array([1.06979025e-09]), 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: [0.58467837 0.5890965 0.59117309] Fitting Results: (array([ 0.59495895, -1.28200643]), array([8.2230562e-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: [4.80544545 4.80544545 4.80544545] Fitting Results: (array([ 4.80544545e+00, -3.72627829e-08, 1.60664390e-07]), 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: [4.74287495 4.74229174 4.74205661] Fitting Results: (array([ 4.74183081, -0.05522629, 0.92871375]), 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: [0.58467837 0.5890965 0.59117309] Fitting Results: (array([ 0.5942222 , -0.67801268, -2.5748337 ]), 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: [4.80544545 4.80544545 4.80544545] Fitting Results: (array([ 4.80544545e+00, -1.91623140e-08, 3.76638523e-07]), 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: [4.74287495 4.74229174 4.74205661] Fitting Results: (array([4.74178304, 0.04940271, 2.17714314]), 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: [0.58467837 0.5890965 0.59117309] Fitting Results: (array([ 0.59435466, -0.96809375, -6.03607037]), 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: [4.80544545 4.80544545 4.80544545] Fitting Results: (array([ 4.80544545e+00, -1.31882434e-08, 1.22052405e-06]), 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: [4.74287495 4.74229174 4.74205661] Fitting Results: (array([4.74175193, 0.08393557, 7.05518793]), 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: [0.58467837 0.5890965 0.59117309] Fitting Results: (array([ 0.59444091, -1.06383518, -19.56031739]), 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: [[4.805445452812063, 4.805445452840792], [4.805445452824943], [4.805445452870911], [4.805445452862647], [4.805445452857268]] Formation Energy Fits By Size: [[4.741490625929792, 4.741656702052119], [4.741565077452164], [4.741830814115854], [4.741783038317308], [4.741751929186487]] Relaxation Volume Fits By Size: [[0.595165366918816, 0.5947049253690933], [0.594958952090123], [0.5942222043895454], [0.5943546614966452], [0.5944409107190233]] [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" 4.805445452840792 "source-unit" "eV" "source-std-uncert-value" 5.828782377725984e-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" 2.820437231510562 "source-unit" "angstrom" } "host-b" { "source-value" 2.820437231510562 "source-unit" "angstrom" } "host-c" { "source-value" 4.605846642014142 "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" [ "Tl" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.805445452827402 "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" 2.820437231510562 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.820437231510562 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.605846642014142 "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" [ "Tl" ] } } { "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" 4.741656702052119 "source-unit" "eV" "source-std-uncert-value" 0.00017420960203714029 } "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" 2.820437231510562 "source-unit" "angstrom" } "host-b" { "source-value" 2.820437231510562 "source-unit" "angstrom" } "host-c" { "source-value" 4.605846642014142 "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" [ "Tl" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.805445452827402 "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" 2.820437231510562 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.820437231510562 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.605846642014142 "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" [ "Tl" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.5947049253690933 "source-unit" "angstrom^3" "source-std-uncert-value" 0.000786919992519023 } "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" 2.820437231510562 "source-unit" "angstrom" } "host-b" { "source-value" 2.820437231510562 "source-unit" "angstrom" } "host-c" { "source-value" 4.605846642014142 "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" [ "Tl" ] } } ]