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: Si diamond ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 [5.404023408889771] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.21207023 0. 0. ] [ 0. 16.21207023 0. ] [ 0. 0. 16.21207023]] Unrelaxed Cell Vector: [16.212070226669315, 0.0, 16.212070226669315, 0.0, 0.0, 16.212070226669315] Unrelaxed Cell Energy: -1015.070753110758 Energy of Unrelaxed Cell With Vacancy: -1015.070753110758 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:42 -1007.544249* 0.3148 FIRE: 1 16:19:42 -1007.569961* 0.2966 FIRE: 2 16:19:42 -1007.610422* 0.3157 FIRE: 3 16:19:42 -1007.650805* 0.3351 FIRE: 4 16:19:42 -1007.682011* 0.3449 FIRE: 5 16:19:42 -1007.705371* 0.3355 FIRE: 6 16:19:42 -1007.727018* 0.3027 FIRE: 7 16:19:42 -1007.749264* 0.2474 FIRE: 8 16:19:42 -1007.770754* 0.1652 FIRE: 9 16:19:42 -1007.784103* 0.1004 FIRE: 10 16:19:43 -1007.786383* 0.1141 FIRE: 11 16:19:43 -1007.787838* 0.1081 FIRE: 12 16:19:43 -1007.790359* 0.0966 FIRE: 13 16:19:43 -1007.793301* 0.0804 FIRE: 14 16:19:43 -1007.795988* 0.0608 FIRE: 15 16:19:43 -1007.797958* 0.0395 FIRE: 16 16:19:43 -1007.799156* 0.0421 FIRE: 17 16:19:43 -1007.799895* 0.0509 FIRE: 18 16:19:43 -1007.800628* 0.0523 FIRE: 19 16:19:43 -1007.801543* 0.0442 FIRE: 20 16:19:43 -1007.802459* 0.0265 FIRE: 21 16:19:43 -1007.802792* 0.0200 FIRE: 22 16:19:43 -1007.802830* 0.0196 FIRE: 23 16:19:43 -1007.802903* 0.0188 FIRE: 24 16:19:43 -1007.803002* 0.0177 FIRE: 25 16:19:43 -1007.803118* 0.0162 FIRE: 26 16:19:43 -1007.803241* 0.0145 FIRE: 27 16:19:43 -1007.803359* 0.0124 FIRE: 28 16:19:43 -1007.803464* 0.0102 FIRE: 29 16:19:43 -1007.803561* 0.0075 FIRE: 30 16:19:43 -1007.803640* 0.0061 FIRE: 31 16:19:43 -1007.803696* 0.0053 FIRE: 32 16:19:43 -1007.803727* 0.0062 FIRE: 33 16:19:43 -1007.803732* 0.0057 FIRE: 34 16:19:43 -1007.803734* 0.0056 FIRE: 35 16:19:43 -1007.803738* 0.0054 FIRE: 36 16:19:43 -1007.803744* 0.0051 FIRE: 37 16:19:43 -1007.803752* 0.0047 FIRE: 38 16:19:43 -1007.803760* 0.0042 FIRE: 39 16:19:44 -1007.803768* 0.0036 FIRE: 40 16:19:44 -1007.803776* 0.0030 FIRE: 41 16:19:44 -1007.803784* 0.0029 FIRE: 42 16:19:44 -1007.803792* 0.0028 FIRE: 43 16:19:44 -1007.803797* 0.0027 FIRE: 44 16:19:44 -1007.803801* 0.0024 FIRE: 45 16:19:44 -1007.803802* 0.0021 FIRE: 46 16:19:44 -1007.803803* 0.0018 FIRE: 47 16:19:44 -1007.803803* 0.0018 FIRE: 48 16:19:44 -1007.803804* 0.0017 FIRE: 49 16:19:44 -1007.803804* 0.0017 FIRE: 50 16:19:44 -1007.803805* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.565731 Iterations: 344 Function evaluations: 645 Current VFE: 2.565731263321368 Energy of Supercell: -1015.070753110758 Unrelaxed Cell Volume: 4261.03821317187 Current Relaxed Cell Volume: 4256.629152916878 Current Relaxation Volume: 4.409060254991346 Current Cell: [[1.62064769e+01 0.00000000e+00 0.00000000e+00] [4.28623120e-05 1.62064762e+01 0.00000000e+00] [3.69577190e-05 6.05459247e-05 1.62064765e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:03 -1007.805620* 0.0025 FIRE: 1 16:20:03 -1007.805622* 0.0025 FIRE: 2 16:20:03 -1007.805625* 0.0023 FIRE: 3 16:20:03 -1007.805628* 0.0021 FIRE: 4 16:20:03 -1007.805630* 0.0019 FIRE: 5 16:20:03 -1007.805631* 0.0015 FIRE: 6 16:20:03 -1007.805632* 0.0011 FIRE: 7 16:20:03 -1007.805633* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.565719 Iterations: 219 Function evaluations: 450 Current VFE: 2.5657187703371847 Energy of Supercell: -1015.070753110758 Unrelaxed Cell Volume: 4261.03821317187 Current Relaxed Cell Volume: 4256.613727114562 Current Relaxation Volume: 4.424486057308059 Current Cell: [[1.62064575e+01 0.00000000e+00 0.00000000e+00] [3.71537180e-05 1.62064571e+01 0.00000000e+00] [3.64198074e-05 7.93591195e-06 1.62064563e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:16 -1007.805633* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.565719 Iterations: 164 Function evaluations: 365 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:26 -1007.805633* 0.0010 FIRE: 1 16:20:26 -1007.805633* 0.0009 FIRE: 2 16:20:26 -1007.805634* 0.0007 FIRE: 3 16:20:26 -1007.805634* 0.0005 FIRE: 4 16:20:26 -1007.805635* 0.0005 FIRE: 5 16:20:26 -1007.805635* 0.0004 FIRE: 6 16:20:26 -1007.805635* 0.0004 FIRE: 7 16:20:26 -1007.805635* 0.0004 FIRE: 8 16:20:26 -1007.805635* 0.0004 FIRE: 9 16:20:26 -1007.805635* 0.0004 FIRE: 10 16:20:27 -1007.805635* 0.0004 FIRE: 11 16:20:27 -1007.805635* 0.0004 FIRE: 12 16:20:27 -1007.805635* 0.0004 FIRE: 13 16:20:27 -1007.805635* 0.0004 FIRE: 14 16:20:27 -1007.805635* 0.0003 FIRE: 15 16:20:27 -1007.805635* 0.0003 FIRE: 16 16:20:27 -1007.805635* 0.0003 FIRE: 17 16:20:27 -1007.805635* 0.0002 FIRE: 18 16:20:27 -1007.805635* 0.0001 FIRE: 19 16:20:27 -1007.805635* 0.0001 FIRE: 20 16:20:27 -1007.805636* 0.0001 Optimization terminated successfully. Current function value: 2.565716 Iterations: 304 Function evaluations: 606 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.5657159614421516 Vacancy Formation Energy (unrelaxed): 2.8271029669073187 Unrelaxed Cell Volume: 4261.03821317187 Relaxed Cell Volume: 4256.613727114562 Relaxation Volume: 4.424486057308059 Relaxed Cell Vector: [16.206449053259355, 2.9692117596799763e-06, 16.206449356348283, 2.563817411021714e-06, 1.4741082809244201e-05, 16.206449175883293] Unrelaxed Cell Vector: [16.212070226669315, 0.0, 16.212070226669315, 0.0, 0.0, 16.212070226669315] Relaxed Cell: [[1.62064491e+01 0.00000000e+00 0.00000000e+00] [2.96921176e-06 1.62064494e+01 0.00000000e+00] [2.56381741e-06 1.47410828e-05 1.62064492e+01]] Unrelaxed Cell: [[16.21207023 0. 0. ] [ 0. 16.21207023 0. ] [ 0. 0. 16.21207023]] Supercell Size: 4 Unrelaxed Cell: [[21.61609364 0. 0. ] [ 0. 21.61609364 0. ] [ 0. 0. 21.61609364]] Unrelaxed Cell Vector: [21.616093635559086, 0.0, 21.616093635559086, 0.0, 0.0, 21.616093635559086] Unrelaxed Cell Energy: -2406.0936370047607 Energy of Unrelaxed Cell With Vacancy: -2406.0936370047607 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:43 -2398.567132* 0.3148 FIRE: 1 16:20:43 -2398.592848* 0.2966 FIRE: 2 16:20:44 -2398.633324* 0.3157 FIRE: 3 16:20:44 -2398.673748* 0.3351 FIRE: 4 16:20:44 -2398.705052* 0.3447 FIRE: 5 16:20:44 -2398.728635* 0.3352 FIRE: 6 16:20:44 -2398.750718* 0.3022 FIRE: 7 16:20:44 -2398.773628* 0.2467 FIRE: 8 16:20:44 -2398.795850* 0.1640 FIRE: 9 16:20:44 -2398.809275* 0.0913 FIRE: 10 16:20:44 -2398.810355* 0.1084 FIRE: 11 16:20:44 -2398.811785* 0.1030 FIRE: 12 16:20:44 -2398.814268* 0.0926 FIRE: 13 16:20:44 -2398.817171* 0.0779 FIRE: 14 16:20:44 -2398.819828* 0.0601 FIRE: 15 16:20:44 -2398.821771* 0.0406 FIRE: 16 16:20:44 -2398.822923* 0.0396 FIRE: 17 16:20:44 -2398.823582* 0.0493 FIRE: 18 16:20:45 -2398.824188* 0.0517 FIRE: 19 16:20:45 -2398.824958* 0.0446 FIRE: 20 16:20:45 -2398.825785* 0.0279 FIRE: 21 16:20:45 -2398.826194* 0.0204 FIRE: 22 16:20:45 -2398.826242* 0.0200 FIRE: 23 16:20:45 -2398.826334* 0.0192 FIRE: 24 16:20:45 -2398.826458* 0.0181 FIRE: 25 16:20:45 -2398.826603* 0.0166 FIRE: 26 16:20:45 -2398.826753* 0.0147 FIRE: 27 16:20:45 -2398.826894* 0.0126 FIRE: 28 16:20:45 -2398.827017* 0.0102 FIRE: 29 16:20:45 -2398.827122* 0.0073 FIRE: 30 16:20:45 -2398.827200* 0.0046 FIRE: 31 16:20:45 -2398.827247* 0.0057 FIRE: 32 16:20:45 -2398.827267* 0.0069 FIRE: 33 16:20:45 -2398.827270* 0.0067 FIRE: 34 16:20:45 -2398.827275* 0.0065 FIRE: 35 16:20:46 -2398.827284* 0.0061 FIRE: 36 16:20:46 -2398.827294* 0.0056 FIRE: 37 16:20:46 -2398.827305* 0.0050 FIRE: 38 16:20:46 -2398.827317* 0.0043 FIRE: 39 16:20:46 -2398.827329* 0.0035 FIRE: 40 16:20:46 -2398.827341* 0.0034 FIRE: 41 16:20:46 -2398.827352* 0.0034 FIRE: 42 16:20:46 -2398.827362* 0.0035 FIRE: 43 16:20:46 -2398.827370* 0.0034 FIRE: 44 16:20:46 -2398.827377* 0.0033 FIRE: 45 16:20:46 -2398.827384* 0.0031 FIRE: 46 16:20:46 -2398.827392* 0.0027 FIRE: 47 16:20:46 -2398.827402* 0.0022 FIRE: 48 16:20:46 -2398.827416* 0.0016 FIRE: 49 16:20:46 -2398.827429* 0.0014 FIRE: 50 16:20:46 -2398.827440* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.566026 Iterations: 494 Function evaluations: 861 Current VFE: 2.5660259659234725 Energy of Supercell: -2406.0936370047607 Unrelaxed Cell Volume: 10100.23872751851 Current Relaxed Cell Volume: 10095.831059600967 Current Relaxation Volume: 4.407667917543222 Current Cell: [[ 2.16129492e+01 0.00000000e+00 0.00000000e+00] [-1.00963118e-06 2.16129487e+01 0.00000000e+00] [-9.01800009e-07 7.17229901e-08 2.16129485e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:40 -2398.828209* 0.0017 FIRE: 1 16:21:40 -2398.828211* 0.0016 FIRE: 2 16:21:40 -2398.828214* 0.0014 FIRE: 3 16:21:41 -2398.828216* 0.0011 FIRE: 4 16:21:41 -2398.828218* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.566017 Iterations: 140 Function evaluations: 318 Current VFE: 2.566017155248119 Energy of Supercell: -2406.0936370047607 Unrelaxed Cell Volume: 10100.23872751851 Current Relaxed Cell Volume: 10095.827867056209 Current Relaxation Volume: 4.410860462301571 Current Cell: [[ 2.16129459e+01 0.00000000e+00 0.00000000e+00] [-1.02840131e-06 2.16129471e+01 0.00000000e+00] [-9.06982134e-07 7.27954024e-08 2.16129466e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:00 -2398.828218* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.566017 Iterations: 110 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:16 -2398.828218* 0.0008 FIRE: 1 16:22:16 -2398.828219* 0.0007 FIRE: 2 16:22:16 -2398.828219* 0.0007 FIRE: 3 16:22:17 -2398.828220* 0.0006 FIRE: 4 16:22:17 -2398.828221* 0.0005 FIRE: 5 16:22:17 -2398.828222* 0.0005 FIRE: 6 16:22:17 -2398.828223* 0.0005 FIRE: 7 16:22:17 -2398.828224* 0.0004 FIRE: 8 16:22:17 -2398.828225* 0.0003 FIRE: 9 16:22:17 -2398.828226* 0.0002 FIRE: 10 16:22:17 -2398.828227* 0.0003 FIRE: 11 16:22:17 -2398.828227* 0.0004 FIRE: 12 16:22:17 -2398.828227* 0.0003 FIRE: 13 16:22:17 -2398.828227* 0.0003 FIRE: 14 16:22:17 -2398.828228* 0.0003 FIRE: 15 16:22:17 -2398.828228* 0.0003 FIRE: 16 16:22:17 -2398.828228* 0.0003 FIRE: 17 16:22:17 -2398.828228* 0.0002 FIRE: 18 16:22:17 -2398.828228* 0.0002 FIRE: 19 16:22:17 -2398.828228* 0.0002 FIRE: 20 16:22:18 -2398.828228* 0.0002 Optimization terminated successfully. Current function value: 2.566008 Iterations: 169 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.566007725561576 Vacancy Formation Energy (unrelaxed): 2.827102966890834 Unrelaxed Cell Volume: 10100.23872751851 Relaxed Cell Volume: 10095.827867056209 Relaxation Volume: 4.410860462301571 Relaxed Cell Vector: [21.61294414130731, -1.0600630561076795e-06, 21.6129445352564, -8.871681483601111e-07, 7.414030313301659e-08, 21.6129433125355] Unrelaxed Cell Vector: [21.616093635559086, 0.0, 21.616093635559086, 0.0, 0.0, 21.616093635559086] Relaxed Cell: [[ 2.16129441e+01 0.00000000e+00 0.00000000e+00] [-1.06006306e-06 2.16129445e+01 0.00000000e+00] [-8.87168148e-07 7.41403031e-08 2.16129433e+01]] Unrelaxed Cell: [[21.61609364 0. 0. ] [ 0. 21.61609364 0. ] [ 0. 0. 21.61609364]] Supercell Size: 5 Unrelaxed Cell: [[27.02011704 0. 0. ] [ 0. 27.02011704 0. ] [ 0. 0. 27.02011704]] Unrelaxed Cell Vector: [27.020117044448856, 0.0, 27.020117044448856, 0.0, 0.0, 27.020117044448856] Unrelaxed Cell Energy: -4699.401634769956 Energy of Unrelaxed Cell With Vacancy: -4699.401634769956 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:43 -4691.875130* 0.3148 FIRE: 1 16:22:44 -4691.900846* 0.2966 FIRE: 2 16:22:44 -4691.941321* 0.3157 FIRE: 3 16:22:44 -4691.981746* 0.3351 FIRE: 4 16:22:44 -4692.013053* 0.3447 FIRE: 5 16:22:44 -4692.036645* 0.3352 FIRE: 6 16:22:44 -4692.058747* 0.3022 FIRE: 7 16:22:44 -4692.081701* 0.2467 FIRE: 8 16:22:44 -4692.104025* 0.1640 FIRE: 9 16:22:45 -4692.117644* 0.0908 FIRE: 10 16:22:45 -4692.118948* 0.1075 FIRE: 11 16:22:45 -4692.120367* 0.1021 FIRE: 12 16:22:45 -4692.122829* 0.0917 FIRE: 13 16:22:45 -4692.125705* 0.0770 FIRE: 14 16:22:45 -4692.128333* 0.0592 FIRE: 15 16:22:45 -4692.130250* 0.0398 FIRE: 16 16:22:45 -4692.131384* 0.0392 FIRE: 17 16:22:45 -4692.132030* 0.0489 FIRE: 18 16:22:46 -4692.132620* 0.0511 FIRE: 19 16:22:46 -4692.133355* 0.0441 FIRE: 20 16:22:46 -4692.134110* 0.0273 FIRE: 21 16:22:46 -4692.134409* 0.0202 FIRE: 22 16:22:46 -4692.134457* 0.0199 FIRE: 23 16:22:46 -4692.134548* 0.0191 FIRE: 24 16:22:46 -4692.134671* 0.0180 FIRE: 25 16:22:46 -4692.134815* 0.0166 FIRE: 26 16:22:46 -4692.134966* 0.0148 FIRE: 27 16:22:47 -4692.135111* 0.0128 FIRE: 28 16:22:47 -4692.135238* 0.0105 FIRE: 29 16:22:47 -4692.135351* 0.0077 FIRE: 30 16:22:47 -4692.135437* 0.0044 FIRE: 31 16:22:47 -4692.135491* 0.0059 FIRE: 32 16:22:47 -4692.135514* 0.0070 FIRE: 33 16:22:47 -4692.135517* 0.0069 FIRE: 34 16:22:47 -4692.135523* 0.0066 FIRE: 35 16:22:48 -4692.135530* 0.0062 FIRE: 36 16:22:48 -4692.135539* 0.0057 FIRE: 37 16:22:48 -4692.135550* 0.0051 FIRE: 38 16:22:48 -4692.135561* 0.0044 FIRE: 39 16:22:48 -4692.135571* 0.0036 FIRE: 40 16:22:48 -4692.135583* 0.0030 FIRE: 41 16:22:48 -4692.135593* 0.0030 FIRE: 42 16:22:48 -4692.135603* 0.0030 FIRE: 43 16:22:48 -4692.135611* 0.0030 FIRE: 44 16:22:49 -4692.135617* 0.0029 FIRE: 45 16:22:49 -4692.135622* 0.0027 FIRE: 46 16:22:49 -4692.135629* 0.0024 FIRE: 47 16:22:49 -4692.135638* 0.0021 FIRE: 48 16:22:49 -4692.135650* 0.0016 FIRE: 49 16:22:49 -4692.135662* 0.0013 FIRE: 50 16:22:49 -4692.135672* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.566166 Iterations: 290 Function evaluations: 552 Current VFE: 2.566165763140816 Energy of Supercell: -4699.401634769956 Unrelaxed Cell Volume: 19727.02876468457 Current Relaxed Cell Volume: 19722.61710518989 Current Relaxation Volume: 4.411659494682681 Current Cell: [[2.70181028e+01 0.00000000e+00 0.00000000e+00] [3.91150989e-05 2.70181027e+01 0.00000000e+00] [4.76689488e-05 7.18074198e-05 2.70181026e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:23:55 -4692.136067* 0.0015 FIRE: 1 16:23:55 -4692.136069* 0.0013 FIRE: 2 16:23:55 -4692.136071* 0.0011 FIRE: 3 16:23:55 -4692.136074* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.566159 Iterations: 251 Function evaluations: 474 Current VFE: 2.566159004378278 Energy of Supercell: -4699.401634769956 Unrelaxed Cell Volume: 19727.02876468457 Current Relaxed Cell Volume: 19722.61469099674 Current Relaxation Volume: 4.41407368783257 Current Cell: [[2.70181019e+01 0.00000000e+00 0.00000000e+00] [1.43314049e-05 2.70181015e+01 0.00000000e+00] [1.52864356e-05 1.94290488e-05 2.70181013e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:51 -4692.136074* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.566159 Iterations: 119 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:25 -4692.136074* 0.0007 FIRE: 1 16:25:25 -4692.136075* 0.0007 FIRE: 2 16:25:25 -4692.136076* 0.0005 FIRE: 3 16:25:25 -4692.136077* 0.0004 FIRE: 4 16:25:25 -4692.136079* 0.0004 FIRE: 5 16:25:25 -4692.136080* 0.0004 FIRE: 6 16:25:26 -4692.136082* 0.0004 FIRE: 7 16:25:26 -4692.136084* 0.0003 FIRE: 8 16:25:26 -4692.136086* 0.0003 FIRE: 9 16:25:26 -4692.136088* 0.0003 FIRE: 10 16:25:26 -4692.136090* 0.0003 FIRE: 11 16:25:26 -4692.136092* 0.0002 FIRE: 12 16:25:26 -4692.136094* 0.0002 FIRE: 13 16:25:26 -4692.136095* 0.0002 FIRE: 14 16:25:27 -4692.136095* 0.0001 FIRE: 15 16:25:27 -4692.136095* 0.0001 FIRE: 16 16:25:27 -4692.136095* 0.0001 FIRE: 17 16:25:27 -4692.136095* 0.0001 FIRE: 18 16:25:27 -4692.136095* 0.0001 FIRE: 19 16:25:27 -4692.136095* 0.0001 FIRE: 20 16:25:27 -4692.136095* 0.0001 Optimization terminated successfully. Current function value: 2.566138 Iterations: 186 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.566137765048552 Vacancy Formation Energy (unrelaxed): 2.827102966880375 Unrelaxed Cell Volume: 19727.02876468457 Relaxed Cell Volume: 19722.61469099674 Relaxation Volume: 4.41407368783257 Relaxed Cell Vector: [27.018104147571194, 1.4729174211900762e-05, 27.018105532276138, 1.5253038020970813e-05, 1.882756794824643e-05, 27.018105170833692] Unrelaxed Cell Vector: [27.020117044448856, 0.0, 27.020117044448856, 0.0, 0.0, 27.020117044448856] Relaxed Cell: [[2.70181041e+01 0.00000000e+00 0.00000000e+00] [1.47291742e-05 2.70181055e+01 0.00000000e+00] [1.52530380e-05 1.88275679e-05 2.70181052e+01]] Unrelaxed Cell: [[27.02011704 0. 0. ] [ 0. 27.02011704 0. ] [ 0. 0. 27.02011704]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [2.8271029669073187, 2.827102966890834, 2.827102966880375] Formation Energy By Size: [2.5657159614421516, 2.566007725561576, 2.566137765048552] Relaxation Volume By Size: [4.424486057308059, 4.410860462301571, 4.41407368783257] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.82710297 2.82710297] Fitting Results: (array([2.82710297e+00, 7.69880673e-10]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.56571596 2.56600773] Fitting Results: (array([ 2.56622063, -0.01362617]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.42448606 4.41086046] Fitting Results: (array([4.40091746, 0.63635211]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.82710297 2.82710297] Fitting Results: (array([2.82710297e+00, 1.37163276e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.56600773 2.56613777] Fitting Results: (array([ 2.5662742 , -0.01705436]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.41086046 4.41407369] Fitting Results: (array([ 4.41744494, -0.42140663]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.82710297 2.82710297 2.82710297] Fitting Results: (array([2.82710297e+00, 8.93597444e-10]), array([7.10025369e-24]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.56571596 2.56600773 2.56613777] Fitting Results: (array([ 2.5662436 , -0.01433096]), array([2.30388298e-10]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.42448606 4.41086046 4.41407369] Fitting Results: (array([4.40800312, 0.41889228]), array([2.19333467e-05]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [2.82710297 2.82710297 2.82710297] Fitting Results: (array([ 2.82710297e+00, 3.35705458e-09, -6.56405496e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [2.56571596 2.56600773 2.56613777] Fitting Results: (array([ 2.56630485, -0.02836356, 0.03739086]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [4.42448606 4.41086046 4.41407369] Fitting Results: (array([ 4.42690139, -3.9108348 , 11.5368628 ]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [2.82710297 2.82710297 2.82710297] Fitting Results: (array([ 2.82710297e+00, 2.22856370e-09, -9.95123729e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [2.56571596 2.56600773 2.56613777] Fitting Results: (array([ 2.56629511, -0.02193533, 0.05668529]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [4.42448606 4.41086046 4.41407369] Fitting Results: (array([ 4.42389621, -1.92741999, 17.4901124 ]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [2.82710297 2.82710297 2.82710297] Fitting Results: (array([ 2.82710297e+00, 1.86135243e-09, -2.07261581e-08]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [2.56571596 2.56600773 2.56613777] Fitting Results: (array([ 2.56628896, -0.01984359, 0.11806253]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [4.42448606 4.41086046 4.41407369] Fitting Results: (array([ 4.42199843, -1.28201614, 36.42791578]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[2.8271029668788024, 2.8271029668694], [2.8271029668747745], [2.8271029668640213], [2.8271029668657297], [2.82710296686681]] Formation Energy Fits By Size: [[2.5662206345135865, 2.566274199920132], [2.5662435990561248], [2.566304848168208], [2.566295108428001], [2.566288957736222]] Relaxation Volume Fits By Size: [[4.400917460540076, 4.417444940848697], [4.408003116171592], [4.426901385767549], [4.423896211815738], [4.421998430321481]] [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" 2.8271029668694 "source-unit" "eV" "source-std-uncert-value" 2.123932972608668e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "host-b" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "host-c" { "source-value" 5.404023408889771 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.699401634770526 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.404023408889771 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 2.566274199920132 "source-unit" "eV" "source-std-uncert-value" 3.7288392796322486e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "host-b" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "host-c" { "source-value" 5.404023408889771 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.699401634770526 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.404023408889771 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.417444940848697 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012002757283628113 } "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" [ "diamond" ] } "host-a" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "host-b" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "host-c" { "source-value" 5.404023408889771 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]