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: V bcc Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 [2.976109810173512] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.88054905 0. 0. ] [ 0. 14.88054905 0. ] [ 0. 0. 14.88054905]] Unrelaxed Cell Vector: [14.88054905086756, 0.0, 14.88054905086756, 0.0, 0.0, 14.88054905086756] Unrelaxed Cell Energy: -1404.4251066778334 Energy of Unrelaxed Cell With Vacancy: -1404.4251066778334 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:56:21 -1393.668343* 0.8154 FIRE: 1 19:56:22 -1393.747784* 0.7116 FIRE: 2 19:56:23 -1393.870449* 0.5167 FIRE: 3 19:56:23 -1393.983860* 0.2933 FIRE: 4 19:56:24 -1394.047177* 0.2058 FIRE: 5 19:56:24 -1394.051696* 0.2273 FIRE: 6 19:56:25 -1394.054053* 0.2159 FIRE: 7 19:56:25 -1394.058309* 0.1939 FIRE: 8 19:56:25 -1394.063652* 0.1626 FIRE: 9 19:56:26 -1394.069093* 0.1240 FIRE: 10 19:56:26 -1394.073692* 0.0807 FIRE: 11 19:56:26 -1394.076769* 0.0384 FIRE: 12 19:56:26 -1394.078106* 0.0363 FIRE: 13 19:56:27 -1394.077978* 0.0431 FIRE: 14 19:56:27 -1394.078042* 0.0422 FIRE: 15 19:56:27 -1394.078163* 0.0404 FIRE: 16 19:56:28 -1394.078334* 0.0378 FIRE: 17 19:56:28 -1394.078541* 0.0344 FIRE: 18 19:56:29 -1394.078771* 0.0304 FIRE: 19 19:56:30 -1394.079006* 0.0257 FIRE: 20 19:56:30 -1394.079230* 0.0206 FIRE: 21 19:56:31 -1394.079447* 0.0160 FIRE: 22 19:56:31 -1394.079632* 0.0121 FIRE: 23 19:56:32 -1394.079755* 0.0133 FIRE: 24 19:56:32 -1394.079798* 0.0133 FIRE: 25 19:56:32 -1394.079800* 0.0132 FIRE: 26 19:56:32 -1394.079804* 0.0129 FIRE: 27 19:56:33 -1394.079809* 0.0125 FIRE: 28 19:56:33 -1394.079816* 0.0119 FIRE: 29 19:56:33 -1394.079825* 0.0113 FIRE: 30 19:56:34 -1394.079835* 0.0108 FIRE: 31 19:56:34 -1394.079845* 0.0103 FIRE: 32 19:56:34 -1394.079857* 0.0096 FIRE: 33 19:56:35 -1394.079871* 0.0088 FIRE: 34 19:56:35 -1394.079885* 0.0078 FIRE: 35 19:56:35 -1394.079901* 0.0066 FIRE: 36 19:56:36 -1394.079916* 0.0054 FIRE: 37 19:56:36 -1394.079931* 0.0040 FIRE: 38 19:56:37 -1394.079945* 0.0041 FIRE: 39 19:56:37 -1394.079958* 0.0041 FIRE: 40 19:56:37 -1394.079972* 0.0038 FIRE: 41 19:56:38 -1394.079985* 0.0032 FIRE: 42 19:56:38 -1394.079996* 0.0024 FIRE: 43 19:56:39 -1394.080001* 0.0014 FIRE: 44 19:56:39 -1394.079998* 0.0019 FIRE: 45 19:56:40 -1394.079998* 0.0018 FIRE: 46 19:56:40 -1394.079999* 0.0017 FIRE: 47 19:56:40 -1394.079999* 0.0016 FIRE: 48 19:56:41 -1394.080000* 0.0014 FIRE: 49 19:56:41 -1394.080001* 0.0012 FIRE: 50 19:56:42 -1394.080001* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.727173 Iterations: 468 Function evaluations: 808 Current VFE: 4.727173496460637 Energy of Supercell: -1404.4251066778334 Unrelaxed Cell Volume: 3295.010988762427 Current Relaxed Cell Volume: 3294.0927666713283 Current Relaxation Volume: 0.918222091098869 Current Cell: [[ 1.48791683e+01 0.00000000e+00 0.00000000e+00] [ 3.05902334e-07 1.48791656e+01 0.00000000e+00] [-4.00090943e-07 -2.77152712e-08 1.48791661e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:02:28 -1394.080233* 0.0010 FIRE: 1 20:02:28 -1394.080233* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.727173 Iterations: 120 Function evaluations: 284 Current VFE: 4.727172774214978 Energy of Supercell: -1404.4251066778334 Unrelaxed Cell Volume: 3295.010988762427 Current Relaxed Cell Volume: 3294.0924728319696 Current Relaxation Volume: 0.9185159304574881 Current Cell: [[ 1.48791667e+01 0.00000000e+00 0.00000000e+00] [ 3.13514894e-07 1.48791665e+01 0.00000000e+00] [-4.09666830e-07 -2.78898671e-08 1.48791655e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:03:57 -1394.080233* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.727173 Iterations: 102 Function evaluations: 260 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:05:04 -1394.080233* 0.0008 FIRE: 1 20:05:04 -1394.080234* 0.0007 FIRE: 2 20:05:04 -1394.080235* 0.0008 FIRE: 3 20:05:04 -1394.080236* 0.0007 FIRE: 4 20:05:04 -1394.080236* 0.0005 FIRE: 5 20:05:05 -1394.080236* 0.0005 FIRE: 6 20:05:05 -1394.080236* 0.0005 FIRE: 7 20:05:05 -1394.080236* 0.0004 FIRE: 8 20:05:05 -1394.080236* 0.0004 FIRE: 9 20:05:05 -1394.080236* 0.0003 FIRE: 10 20:05:05 -1394.080236* 0.0002 FIRE: 11 20:05:06 -1394.080236* 0.0001 FIRE: 12 20:05:06 -1394.080236* 0.0001 FIRE: 13 20:05:06 -1394.080236* 0.0002 FIRE: 14 20:05:07 -1394.080236* 0.0002 FIRE: 15 20:05:07 -1394.080236* 0.0002 FIRE: 16 20:05:07 -1394.080236* 0.0002 FIRE: 17 20:05:07 -1394.080236* 0.0002 FIRE: 18 20:05:08 -1394.080236* 0.0001 FIRE: 19 20:05:08 -1394.080236* 0.0001 FIRE: 20 20:05:08 -1394.080236* 0.0001 Optimization terminated successfully. Current function value: 4.727170 Iterations: 186 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 4.727169948903338 Vacancy Formation Energy (unrelaxed): 5.139063305769014 Unrelaxed Cell Volume: 3295.010988762427 Relaxed Cell Volume: 3294.0924728319696 Relaxation Volume: 0.9185159304574881 Relaxed Cell Vector: [14.879166380892697, 3.154796096240953e-07, 14.879166500136506, -4.2700338605049386e-07, -2.734140414631232e-08, 14.87916658367311] Unrelaxed Cell Vector: [14.88054905086756, 0.0, 14.88054905086756, 0.0, 0.0, 14.88054905086756] Relaxed Cell: [[ 1.48791664e+01 0.00000000e+00 0.00000000e+00] [ 3.15479610e-07 1.48791665e+01 0.00000000e+00] [-4.27003386e-07 -2.73414041e-08 1.48791666e+01]] Unrelaxed Cell: [[14.88054905 0. 0. ] [ 0. 14.88054905 0. ] [ 0. 0. 14.88054905]] Supercell Size: 6 Unrelaxed Cell: [[17.85665886 0. 0. ] [ 0. 17.85665886 0. ] [ 0. 0. 17.85665886]] Unrelaxed Cell Vector: [17.856658861041073, 0.0, 17.856658861041073, 0.0, 0.0, 17.856658861041073] Unrelaxed Cell Energy: -2426.846584335859 Energy of Unrelaxed Cell With Vacancy: -2426.846584335859 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:07:17 -2416.089821* 0.8154 FIRE: 1 20:07:17 -2416.169261* 0.7116 FIRE: 2 20:07:17 -2416.291927* 0.5167 FIRE: 3 20:07:18 -2416.405347* 0.2933 FIRE: 4 20:07:18 -2416.468725* 0.2058 FIRE: 5 20:07:18 -2416.473389* 0.2268 FIRE: 6 20:07:18 -2416.475743* 0.2154 FIRE: 7 20:07:19 -2416.479992* 0.1934 FIRE: 8 20:07:19 -2416.485320* 0.1620 FIRE: 9 20:07:19 -2416.490739* 0.1233 FIRE: 10 20:07:20 -2416.495311* 0.0799 FIRE: 11 20:07:20 -2416.498370* 0.0393 FIRE: 12 20:07:20 -2416.499718* 0.0374 FIRE: 13 20:07:21 -2416.499661* 0.0435 FIRE: 14 20:07:21 -2416.499729* 0.0426 FIRE: 15 20:07:21 -2416.499860* 0.0408 FIRE: 16 20:07:22 -2416.500044* 0.0381 FIRE: 17 20:07:22 -2416.500269* 0.0347 FIRE: 18 20:07:22 -2416.500519* 0.0305 FIRE: 19 20:07:22 -2416.500777* 0.0258 FIRE: 20 20:07:23 -2416.501026* 0.0206 FIRE: 21 20:07:23 -2416.501272* 0.0161 FIRE: 22 20:07:24 -2416.501490* 0.0121 FIRE: 23 20:07:24 -2416.501653* 0.0143 FIRE: 24 20:07:25 -2416.501742* 0.0158 FIRE: 25 20:07:25 -2416.501765* 0.0189 FIRE: 26 20:07:26 -2416.501770* 0.0188 FIRE: 27 20:07:26 -2416.501780* 0.0184 FIRE: 28 20:07:26 -2416.501794* 0.0179 FIRE: 29 20:07:27 -2416.501813* 0.0172 FIRE: 30 20:07:27 -2416.501834* 0.0163 FIRE: 31 20:07:27 -2416.501858* 0.0153 FIRE: 32 20:07:28 -2416.501883* 0.0142 FIRE: 33 20:07:28 -2416.501911* 0.0128 FIRE: 34 20:07:29 -2416.501941* 0.0111 FIRE: 35 20:07:29 -2416.501972* 0.0092 FIRE: 36 20:07:29 -2416.502001* 0.0070 FIRE: 37 20:07:30 -2416.502028* 0.0056 FIRE: 38 20:07:30 -2416.502051* 0.0057 FIRE: 39 20:07:31 -2416.502072* 0.0058 FIRE: 40 20:07:31 -2416.502094* 0.0062 FIRE: 41 20:07:31 -2416.502119* 0.0058 FIRE: 42 20:07:31 -2416.502146* 0.0050 FIRE: 43 20:07:32 -2416.502171* 0.0033 FIRE: 44 20:07:32 -2416.502183* 0.0018 FIRE: 45 20:07:32 -2416.502176* 0.0031 FIRE: 46 20:07:32 -2416.502177* 0.0030 FIRE: 47 20:07:33 -2416.502178* 0.0027 FIRE: 48 20:07:33 -2416.502180* 0.0024 FIRE: 49 20:07:33 -2416.502182* 0.0020 FIRE: 50 20:07:34 -2416.502184* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.726566 Iterations: 274 Function evaluations: 510 Current VFE: 4.726565651751571 Energy of Supercell: -2426.846584335859 Unrelaxed Cell Volume: 5693.778988581479 Current Relaxed Cell Volume: 5692.860436906991 Current Relaxation Volume: 0.9185516744882989 Current Cell: [[ 1.78557000e+01 0.00000000e+00 0.00000000e+00] [-8.53239524e-06 1.78556963e+01 0.00000000e+00] [-6.98509732e-06 1.20993307e-05 1.78556994e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:10:17 -2416.502318* 0.0015 FIRE: 1 20:10:18 -2416.502320* 0.0012 FIRE: 2 20:10:18 -2416.502322* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.726562 Iterations: 146 Function evaluations: 328 Current VFE: 4.726562371878572 Energy of Supercell: -2426.846584335859 Unrelaxed Cell Volume: 5693.778988581479 Current Relaxed Cell Volume: 5692.860326154175 Current Relaxation Volume: 0.918662427304298 Current Cell: [[ 1.78556997e+01 0.00000000e+00 0.00000000e+00] [-8.81062753e-06 1.78556969e+01 0.00000000e+00] [-7.28399198e-06 1.01774882e-05 1.78556988e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:12:08 -2416.502322* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.726562 Iterations: 121 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:13:43 -2416.502322* 0.0008 FIRE: 1 20:13:44 -2416.502322* 0.0008 FIRE: 2 20:13:44 -2416.502323* 0.0008 FIRE: 3 20:13:44 -2416.502324* 0.0007 FIRE: 4 20:13:45 -2416.502325* 0.0006 FIRE: 5 20:13:45 -2416.502326* 0.0003 FIRE: 6 20:13:46 -2416.502326* 0.0003 FIRE: 7 20:13:46 -2416.502326* 0.0003 FIRE: 8 20:13:46 -2416.502326* 0.0002 FIRE: 9 20:13:46 -2416.502326* 0.0002 FIRE: 10 20:13:47 -2416.502326* 0.0002 FIRE: 11 20:13:47 -2416.502326* 0.0002 FIRE: 12 20:13:47 -2416.502326* 0.0001 FIRE: 13 20:13:48 -2416.502326* 0.0001 FIRE: 14 20:13:48 -2416.502326* 0.0000 FIRE: 15 20:13:48 -2416.502326* 0.0000 FIRE: 16 20:13:49 -2416.502326* 0.0000 FIRE: 17 20:13:49 -2416.502326* 0.0000 FIRE: 18 20:13:49 -2416.502326* 0.0000 FIRE: 19 20:13:50 -2416.502326* 0.0000 FIRE: 20 20:13:50 -2416.502326* 0.0000 Optimization terminated successfully. Current function value: 4.726558 Iterations: 189 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 4.726557843082446 Vacancy Formation Energy (unrelaxed): 5.139063305451145 Unrelaxed Cell Volume: 5693.778988581479 Relaxed Cell Volume: 5692.860326154175 Relaxation Volume: 0.918662427304298 Relaxed Cell Vector: [17.85569832701666, -8.590035012575105e-06, 17.855698518247152, -7.652733208935543e-06, 9.81219996606887e-06, 17.85569854413098] Unrelaxed Cell Vector: [17.856658861041073, 0.0, 17.856658861041073, 0.0, 0.0, 17.856658861041073] Relaxed Cell: [[ 1.78556983e+01 0.00000000e+00 0.00000000e+00] [-8.59003501e-06 1.78556985e+01 0.00000000e+00] [-7.65273321e-06 9.81219997e-06 1.78556985e+01]] Unrelaxed Cell: [[17.85665886 0. 0. ] [ 0. 17.85665886 0. ] [ 0. 0. 17.85665886]] Supercell Size: 7 Unrelaxed Cell: [[20.83276867 0. 0. ] [ 0. 20.83276867 0. ] [ 0. 0. 20.83276867]] Unrelaxed Cell Vector: [20.832768671214584, 0.0, 20.832768671214584, 0.0, 0.0, 20.832768671214584] Unrelaxed Cell Energy: -3853.742492708713 Energy of Unrelaxed Cell With Vacancy: -3853.742492708713 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:16:11 -3842.985729* 0.8154 FIRE: 1 20:16:12 -3843.065170* 0.7116 FIRE: 2 20:16:12 -3843.187835* 0.5167 FIRE: 3 20:16:12 -3843.301255* 0.2933 FIRE: 4 20:16:13 -3843.364635* 0.2058 FIRE: 5 20:16:13 -3843.369309* 0.2268 FIRE: 6 20:16:13 -3843.371665* 0.2154 FIRE: 7 20:16:14 -3843.375915* 0.1933 FIRE: 8 20:16:14 -3843.381246* 0.1620 FIRE: 9 20:16:15 -3843.386667* 0.1233 FIRE: 10 20:16:15 -3843.391240* 0.0799 FIRE: 11 20:16:15 -3843.394295* 0.0393 FIRE: 12 20:16:16 -3843.395637* 0.0375 FIRE: 13 20:16:16 -3843.395572* 0.0436 FIRE: 14 20:16:17 -3843.395640* 0.0427 FIRE: 15 20:16:17 -3843.395771* 0.0409 FIRE: 16 20:16:18 -3843.395956* 0.0382 FIRE: 17 20:16:18 -3843.396181* 0.0348 FIRE: 18 20:16:18 -3843.396432* 0.0306 FIRE: 19 20:16:19 -3843.396691* 0.0259 FIRE: 20 20:16:19 -3843.396942* 0.0206 FIRE: 21 20:16:20 -3843.397191* 0.0161 FIRE: 22 20:16:20 -3843.397413* 0.0121 FIRE: 23 20:16:20 -3843.397582* 0.0141 FIRE: 24 20:16:21 -3843.397680* 0.0155 FIRE: 25 20:16:21 -3843.397716* 0.0190 FIRE: 26 20:16:22 -3843.397721* 0.0188 FIRE: 27 20:16:22 -3843.397732* 0.0184 FIRE: 28 20:16:23 -3843.397747* 0.0179 FIRE: 29 20:16:23 -3843.397767* 0.0172 FIRE: 30 20:16:23 -3843.397790* 0.0163 FIRE: 31 20:16:23 -3843.397816* 0.0153 FIRE: 32 20:16:24 -3843.397843* 0.0142 FIRE: 33 20:16:24 -3843.397874* 0.0128 FIRE: 34 20:16:24 -3843.397908* 0.0112 FIRE: 35 20:16:25 -3843.397943* 0.0093 FIRE: 36 20:16:25 -3843.397978* 0.0071 FIRE: 37 20:16:26 -3843.398012* 0.0060 FIRE: 38 20:16:26 -3843.398044* 0.0062 FIRE: 39 20:16:26 -3843.398076* 0.0061 FIRE: 40 20:16:26 -3843.398111* 0.0063 FIRE: 41 20:16:27 -3843.398150* 0.0060 FIRE: 42 20:16:27 -3843.398193* 0.0049 FIRE: 43 20:16:28 -3843.398234* 0.0034 FIRE: 44 20:16:28 -3843.398262* 0.0020 FIRE: 45 20:16:29 -3843.398266* 0.0029 FIRE: 46 20:16:29 -3843.398267* 0.0028 FIRE: 47 20:16:29 -3843.398268* 0.0026 FIRE: 48 20:16:30 -3843.398270* 0.0022 FIRE: 49 20:16:31 -3843.398271* 0.0018 FIRE: 50 20:16:31 -3843.398273* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.726435 Iterations: 312 Function evaluations: 582 Current VFE: 4.726434564855936 Energy of Supercell: -3853.742492708713 Unrelaxed Cell Volume: 9041.510153164108 Current Relaxed Cell Volume: 9040.592995577794 Current Relaxation Volume: 0.9171575863147154 Current Cell: [[ 2.08320634e+01 0.00000000e+00 0.00000000e+00] [ 8.13752338e-08 2.08320633e+01 0.00000000e+00] [-8.12129733e-07 1.44946654e-07 2.08320661e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:19:39 -3843.398358* 0.0013 FIRE: 1 20:19:39 -3843.398359* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.726433 Iterations: 131 Function evaluations: 303 Current VFE: 4.726433418142278 Energy of Supercell: -3853.742492708713 Unrelaxed Cell Volume: 9041.510153164108 Current Relaxed Cell Volume: 9040.592584376654 Current Relaxation Volume: 0.9175687874540017 Current Cell: [[ 2.08320619e+01 0.00000000e+00 0.00000000e+00] [ 8.38631145e-08 2.08320647e+01 0.00000000e+00] [-8.17596692e-07 1.45842779e-07 2.08320651e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:20:55 -3843.398359* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.726433 Iterations: 104 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:21:44 -3843.398359* 0.0010 FIRE: 1 20:21:45 -3843.398360* 0.0008 FIRE: 2 20:21:45 -3843.398361* 0.0004 FIRE: 3 20:21:45 -3843.398362* 0.0008 FIRE: 4 20:21:45 -3843.398363* 0.0010 FIRE: 5 20:21:45 -3843.398364* 0.0008 FIRE: 6 20:21:46 -3843.398365* 0.0003 FIRE: 7 20:21:46 -3843.398365* 0.0004 FIRE: 8 20:21:46 -3843.398365* 0.0007 FIRE: 9 20:21:46 -3843.398365* 0.0006 FIRE: 10 20:21:46 -3843.398365* 0.0005 FIRE: 11 20:21:47 -3843.398365* 0.0004 FIRE: 12 20:21:47 -3843.398365* 0.0002 FIRE: 13 20:21:47 -3843.398365* 0.0001 FIRE: 14 20:21:47 -3843.398366* 0.0002 FIRE: 15 20:21:47 -3843.398366* 0.0002 FIRE: 16 20:21:47 -3843.398366* 0.0002 FIRE: 17 20:21:48 -3843.398366* 0.0002 FIRE: 18 20:21:48 -3843.398366* 0.0002 FIRE: 19 20:21:48 -3843.398366* 0.0001 FIRE: 20 20:21:48 -3843.398366* 0.0001 Optimization terminated successfully. Current function value: 4.726427 Iterations: 165 Function evaluations: 407 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 4.726426670678393 Vacancy Formation Energy (unrelaxed): 5.13906330571217 Unrelaxed Cell Volume: 9041.510153164108 Relaxed Cell Volume: 9040.592584376654 Relaxation Volume: 0.9175687874540017 Relaxed Cell Vector: [20.83206386734532, 8.80210145680926e-08, 20.832064143103636, -8.243453915455658e-07, 1.4596543561005779e-07, 20.832063090083892] Unrelaxed Cell Vector: [20.832768671214584, 0.0, 20.832768671214584, 0.0, 0.0, 20.832768671214584] Relaxed Cell: [[ 2.08320639e+01 0.00000000e+00 0.00000000e+00] [ 8.80210146e-08 2.08320641e+01 0.00000000e+00] [-8.24345392e-07 1.45965436e-07 2.08320631e+01]] Unrelaxed Cell: [[20.83276867 0. 0. ] [ 0. 20.83276867 0. ] [ 0. 0. 20.83276867]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [5.139063305769014, 5.139063305451145, 5.13906330571217] Formation Energy By Size: [4.727169948903338, 4.726557843082446, 4.726426670678393] Relaxation Volume By Size: [0.9185159304574881, 0.918662427304298, 0.9175687874540017] [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: [5.13906331 5.13906331] Fitting Results: (array([5.13906331e+00, 9.43125899e-08]), 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: [4.72716995 4.72655784] Fitting Results: (array([4.72571704, 0.18161381]), 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: [0.91851593 0.91866243] Fitting Results: (array([ 0.91886366, -0.0434661 ]), 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: [5.13906331 5.13906331] Fitting Results: (array([ 5.13906331e+00, -1.52274018e-07]), 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: [4.72655784 4.72642667] Fitting Results: (array([4.72620357, 0.07652206]), 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: [0.91866243 0.91756879] Fitting Results: (array([0.91570874, 0.63799677]), 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: [5.13906331 5.13906331 5.13906331] Fitting Results: (array([5.13906331e+00, 2.27374805e-08]), array([5.054951e-20]), 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: [4.72716995 4.72655784 4.72642667] Fitting Results: (array([4.72593515, 0.15110946]), array([9.18150907e-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: [0.91851593 0.91866243 0.91756879] Fitting Results: (array([0.91744932, 0.15433803]), array([3.86065621e-07]), 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: [5.13906331 5.13906331 5.13906331] Fitting Results: (array([ 5.13906331e+00, -1.47478822e-06, 6.38397284e-06]), 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: [4.72716995 4.72655784 4.72642667] Fitting Results: (array([ 4.72671365, -0.48711412, 2.72075596]), 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: [0.91851593 0.91866243 0.91756879] Fitting Results: (array([ 0.91240116, 4.29287058, -17.64262166]), 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: [5.13906331 5.13906331 5.13906331] Fitting Results: (array([ 5.13906331e+00, -7.55569099e-07, 1.49656691e-05]), 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: [4.72716995 4.72655784 4.72642667] Fitting Results: (array([ 4.72657369, -0.18059343, 6.37814956]), 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: [0.91851593 0.91866243 0.91756879] Fitting Results: (array([ 0.91330875, 2.30525077, -41.35882859]), 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: [5.13906331 5.13906331 5.13906331] Fitting Results: (array([ 5.13906331e+00, -5.18190399e-07, 4.84973204e-05]), 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: [4.72716995 4.72655784 4.72642667] Fitting Results: (array([ 4.72648255, -0.0794261 , 20.66884945]), 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: [0.91851593 0.91866243 0.91756879] Fitting Results: (array([ 0.91389972, 1.64923567, -134.02623968]), 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: [[5.139063305014513, 5.1390633061561175], [5.139063305526294], [5.139063307352964], [5.1390633070245535], [5.139063306810712]] Formation Energy Fits By Size: [[4.72571703838342, 4.726203574306146], [4.725935151256167], [4.726713652289648], [4.726573688507355], [4.726482551326059]] Relaxation Volume Fits By Size: [[0.9188636592367295, 0.9157087385747574], [0.9174493159647691], [0.9124011604614004], [0.9133087494143637], [0.9138997244337194]] [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" 5.1390633061561175 "source-unit" "eV" "source-std-uncert-value" 6.7474639915503085e-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" [ "bcc" ] } "host-a" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "host-b" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "host-c" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.617700426706481 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "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" 4.726203574306146 "source-unit" "eV" "source-std-uncert-value" 0.0005101226102839565 } "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" [ "bcc" ] } "host-a" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "host-b" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "host-c" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.617700426706481 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.9157087385747574 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0033195296126255686 } "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" [ "bcc" ] } "host-a" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "host-b" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "host-c" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } } ]