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 ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 [5.433560132980347] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.3006804 0. 0. ] [ 0. 16.3006804 0. ] [ 0. 0. 16.3006804]] Unrelaxed Cell Vector: [16.30068039894104, 0.0, 16.30068039894104, 0.0, 0.0, 16.30068039894104] Unrelaxed Cell Energy: -1000.0799843524168 Energy of Unrelaxed Cell With Vacancy: -1000.0799843524168 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:43 -991.878277* 0.3169 FIRE: 1 16:19:43 -991.884095* 0.2784 FIRE: 2 16:19:43 -991.891882* 0.2081 FIRE: 3 16:19:43 -991.897321* 0.1199 FIRE: 4 16:19:43 -991.899433* 0.1017 FIRE: 5 16:19:43 -991.899803* 0.0960 FIRE: 6 16:19:43 -991.900464* 0.0850 FIRE: 7 16:19:43 -991.901277* 0.0695 FIRE: 8 16:19:43 -991.902088* 0.0560 FIRE: 9 16:19:43 -991.902772* 0.0633 FIRE: 10 16:19:43 -991.903276* 0.0694 FIRE: 11 16:19:43 -991.903644* 0.0730 FIRE: 12 16:19:43 -991.904001* 0.0732 FIRE: 13 16:19:43 -991.904447* 0.0687 FIRE: 14 16:19:43 -991.905025* 0.0585 FIRE: 15 16:19:43 -991.905660* 0.0421 FIRE: 16 16:19:43 -991.906149* 0.0201 FIRE: 17 16:19:43 -991.906334* 0.0176 FIRE: 18 16:19:43 -991.906356* 0.0167 FIRE: 19 16:19:43 -991.906395* 0.0149 FIRE: 20 16:19:43 -991.906444* 0.0123 FIRE: 21 16:19:43 -991.906494* 0.0091 FIRE: 22 16:19:43 -991.906537* 0.0056 FIRE: 23 16:19:43 -991.906568* 0.0054 FIRE: 24 16:19:43 -991.906588* 0.0080 FIRE: 25 16:19:43 -991.906604* 0.0100 FIRE: 26 16:19:43 -991.906622* 0.0109 FIRE: 27 16:19:43 -991.906648* 0.0104 FIRE: 28 16:19:43 -991.906682* 0.0082 FIRE: 29 16:19:43 -991.906716* 0.0054 FIRE: 30 16:19:43 -991.906737* 0.0042 FIRE: 31 16:19:43 -991.906741* 0.0071 FIRE: 32 16:19:43 -991.906744* 0.0067 FIRE: 33 16:19:43 -991.906748* 0.0061 FIRE: 34 16:19:43 -991.906753* 0.0051 FIRE: 35 16:19:43 -991.906759* 0.0040 FIRE: 36 16:19:43 -991.906764* 0.0039 FIRE: 37 16:19:43 -991.906768* 0.0043 FIRE: 38 16:19:43 -991.906770* 0.0045 FIRE: 39 16:19:43 -991.906772* 0.0047 FIRE: 40 16:19:43 -991.906775* 0.0046 FIRE: 41 16:19:43 -991.906777* 0.0042 FIRE: 42 16:19:43 -991.906781* 0.0035 FIRE: 43 16:19:43 -991.906784* 0.0024 FIRE: 44 16:19:43 -991.906786* 0.0012 FIRE: 45 16:19:43 -991.906786* 0.0016 FIRE: 46 16:19:43 -991.906786* 0.0015 FIRE: 47 16:19:43 -991.906786* 0.0014 FIRE: 48 16:19:43 -991.906787* 0.0012 FIRE: 49 16:19:43 -991.906788* 0.0010 FIRE: 50 16:19:43 -991.906788* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543173 Iterations: 296 Function evaluations: 549 Current VFE: 3.5431733158725365 Energy of Supercell: -1000.0799843524168 Unrelaxed Cell Volume: 4331.289348222154 Current Relaxed Cell Volume: 4331.853569517461 Current Relaxation Volume: -0.5642212953071066 Current Cell: [[ 1.63013878e+01 0.00000000e+00 0.00000000e+00] [-3.27474168e-07 1.63013885e+01 0.00000000e+00] [-3.57384194e-08 -5.95140869e-08 1.63013882e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:44 -991.906811* 0.0010 FIRE: 1 16:19:44 -991.906812* 0.0010 FIRE: 2 16:19:44 -991.906812* 0.0010 FIRE: 3 16:19:44 -991.906813* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543171 Iterations: 152 Function evaluations: 324 Current VFE: 3.5431713615146236 Energy of Supercell: -1000.0799843524168 Unrelaxed Cell Volume: 4331.289348222154 Current Relaxed Cell Volume: 4331.856741765327 Current Relaxation Volume: -0.5673935431723294 Current Cell: [[ 1.63013920e+01 0.00000000e+00 0.00000000e+00] [-3.26678058e-07 1.63013922e+01 0.00000000e+00] [-3.57818683e-08 -6.09840376e-08 1.63013923e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:45 -991.906813* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543171 Iterations: 120 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:46 -991.906813* 0.0010 FIRE: 1 16:19:46 -991.906813* 0.0009 FIRE: 2 16:19:46 -991.906814* 0.0009 FIRE: 3 16:19:46 -991.906814* 0.0008 FIRE: 4 16:19:46 -991.906814* 0.0007 FIRE: 5 16:19:46 -991.906815* 0.0007 FIRE: 6 16:19:46 -991.906815* 0.0006 FIRE: 7 16:19:46 -991.906816* 0.0006 FIRE: 8 16:19:46 -991.906816* 0.0004 FIRE: 9 16:19:46 -991.906816* 0.0002 FIRE: 10 16:19:46 -991.906816* 0.0002 FIRE: 11 16:19:46 -991.906816* 0.0002 FIRE: 12 16:19:46 -991.906816* 0.0002 FIRE: 13 16:19:46 -991.906816* 0.0001 FIRE: 14 16:19:46 -991.906816* 0.0001 FIRE: 15 16:19:46 -991.906816* 0.0001 FIRE: 16 16:19:46 -991.906816* 0.0001 FIRE: 17 16:19:46 -991.906816* 0.0001 FIRE: 18 16:19:46 -991.906816* 0.0001 FIRE: 19 16:19:46 -991.906816* 0.0001 FIRE: 20 16:19:46 -991.906816* 0.0001 Optimization terminated successfully. Current function value: 3.543168 Iterations: 186 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.543168245087145 Vacancy Formation Energy (unrelaxed): 3.5717069645288575 Unrelaxed Cell Volume: 4331.289348222154 Relaxed Cell Volume: 4331.856741765327 Relaxation Volume: -0.5673935431723294 Relaxed Cell Vector: [16.301420788928873, -3.2452129947876674e-07, 16.301420929060612, -3.694652068280869e-08, -6.27328005634239e-08, 16.301420702690294] Unrelaxed Cell Vector: [16.30068039894104, 0.0, 16.30068039894104, 0.0, 0.0, 16.30068039894104] Relaxed Cell: [[ 1.63014208e+01 0.00000000e+00 0.00000000e+00] [-3.24521299e-07 1.63014209e+01 0.00000000e+00] [-3.69465207e-08 -6.27328006e-08 1.63014207e+01]] Unrelaxed Cell: [[16.3006804 0. 0. ] [ 0. 16.3006804 0. ] [ 0. 0. 16.3006804]] Supercell Size: 4 Unrelaxed Cell: [[21.73424053 0. 0. ] [ 0. 21.73424053 0. ] [ 0. 0. 21.73424053]] Unrelaxed Cell Vector: [21.734240531921387, 0.0, 21.734240531921387, 0.0, 0.0, 21.734240531921387] Unrelaxed Cell Energy: -2370.5599629093654 Energy of Unrelaxed Cell With Vacancy: -2370.5599629093654 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:47 -2362.358256* 0.3169 FIRE: 1 16:19:47 -2362.364073* 0.2784 FIRE: 2 16:19:47 -2362.371861* 0.2081 FIRE: 3 16:19:47 -2362.377299* 0.1199 FIRE: 4 16:19:47 -2362.379411* 0.1017 FIRE: 5 16:19:47 -2362.379782* 0.0960 FIRE: 6 16:19:47 -2362.380442* 0.0850 FIRE: 7 16:19:47 -2362.381256* 0.0695 FIRE: 8 16:19:47 -2362.382067* 0.0560 FIRE: 9 16:19:47 -2362.382750* 0.0633 FIRE: 10 16:19:47 -2362.383255* 0.0694 FIRE: 11 16:19:47 -2362.383623* 0.0730 FIRE: 12 16:19:47 -2362.383982* 0.0732 FIRE: 13 16:19:47 -2362.384429* 0.0687 FIRE: 14 16:19:47 -2362.385010* 0.0585 FIRE: 15 16:19:47 -2362.385648* 0.0421 FIRE: 16 16:19:47 -2362.386141* 0.0201 FIRE: 17 16:19:47 -2362.386324* 0.0176 FIRE: 18 16:19:47 -2362.386344* 0.0167 FIRE: 19 16:19:47 -2362.386382* 0.0148 FIRE: 20 16:19:47 -2362.386429* 0.0122 FIRE: 21 16:19:47 -2362.386476* 0.0090 FIRE: 22 16:19:47 -2362.386516* 0.0055 FIRE: 23 16:19:47 -2362.386545* 0.0052 FIRE: 24 16:19:47 -2362.386562* 0.0078 FIRE: 25 16:19:47 -2362.386576* 0.0098 FIRE: 26 16:19:47 -2362.386592* 0.0107 FIRE: 27 16:19:47 -2362.386616* 0.0102 FIRE: 28 16:19:47 -2362.386651* 0.0081 FIRE: 29 16:19:47 -2362.386687* 0.0053 FIRE: 30 16:19:47 -2362.386711* 0.0038 FIRE: 31 16:19:47 -2362.386721* 0.0068 FIRE: 32 16:19:47 -2362.386723* 0.0065 FIRE: 33 16:19:47 -2362.386727* 0.0058 FIRE: 34 16:19:47 -2362.386732* 0.0049 FIRE: 35 16:19:47 -2362.386737* 0.0038 FIRE: 36 16:19:47 -2362.386741* 0.0036 FIRE: 37 16:19:47 -2362.386745* 0.0040 FIRE: 38 16:19:47 -2362.386747* 0.0043 FIRE: 39 16:19:47 -2362.386749* 0.0045 FIRE: 40 16:19:47 -2362.386752* 0.0044 FIRE: 41 16:19:47 -2362.386755* 0.0041 FIRE: 42 16:19:47 -2362.386760* 0.0035 FIRE: 43 16:19:47 -2362.386764* 0.0025 FIRE: 44 16:19:47 -2362.386768* 0.0013 FIRE: 45 16:19:47 -2362.386770* 0.0017 FIRE: 46 16:19:47 -2362.386773* 0.0023 FIRE: 47 16:19:47 -2362.386777* 0.0020 FIRE: 48 16:19:47 -2362.386780* 0.0014 FIRE: 49 16:19:47 -2362.386781* 0.0017 FIRE: 50 16:19:47 -2362.386781* 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: 3.543172 Iterations: 292 Function evaluations: 546 Current VFE: 3.5431715093914136 Energy of Supercell: -2370.5599629093654 Unrelaxed Cell Volume: 10266.759936526574 Current Relaxed Cell Volume: 10267.349589291654 Current Relaxation Volume: -0.5896527650802454 Current Cell: [[2.17346565e+01 0.00000000e+00 0.00000000e+00] [3.34131341e-07 2.17346566e+01 0.00000000e+00] [9.77947974e-08 1.39210869e-07 2.17346567e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:49 -2362.386791* 0.0015 FIRE: 1 16:19:49 -2362.386792* 0.0011 FIRE: 2 16:19:49 -2362.386793* 0.0006 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543170 Iterations: 133 Function evaluations: 297 Current VFE: 3.543170246983209 Energy of Supercell: -2370.5599629093654 Unrelaxed Cell Volume: 10266.759936526574 Current Relaxed Cell Volume: 10267.349039596713 Current Relaxation Volume: -0.5891030701386626 Current Cell: [[2.17346564e+01 0.00000000e+00 0.00000000e+00] [3.41915174e-07 2.17346562e+01 0.00000000e+00] [9.80339830e-08 1.42331941e-07 2.17346561e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:50 -2362.386793* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543170 Iterations: 121 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:52 -2362.386793* 0.0006 FIRE: 1 16:19:52 -2362.386793* 0.0006 FIRE: 2 16:19:52 -2362.386793* 0.0005 FIRE: 3 16:19:52 -2362.386793* 0.0004 FIRE: 4 16:19:52 -2362.386793* 0.0002 FIRE: 5 16:19:52 -2362.386793* 0.0001 FIRE: 6 16:19:52 -2362.386793* 0.0001 FIRE: 7 16:19:52 -2362.386793* 0.0002 FIRE: 8 16:19:52 -2362.386793* 0.0003 FIRE: 9 16:19:52 -2362.386793* 0.0003 FIRE: 10 16:19:52 -2362.386793* 0.0002 FIRE: 11 16:19:52 -2362.386793* 0.0002 FIRE: 12 16:19:52 -2362.386793* 0.0002 FIRE: 13 16:19:52 -2362.386793* 0.0002 FIRE: 14 16:19:52 -2362.386793* 0.0001 FIRE: 15 16:19:52 -2362.386793* 0.0001 FIRE: 16 16:19:52 -2362.386793* 0.0001 FIRE: 17 16:19:52 -2362.386793* 0.0001 FIRE: 18 16:19:52 -2362.386793* 0.0000 FIRE: 19 16:19:52 -2362.386793* 0.0001 FIRE: 20 16:19:52 -2362.386793* 0.0001 Optimization terminated successfully. Current function value: 3.543170 Iterations: 169 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.5431695058464356 Vacancy Formation Energy (unrelaxed): 3.5717069645293122 Unrelaxed Cell Volume: 10266.759936526574 Relaxed Cell Volume: 10267.349039596713 Relaxation Volume: -0.5891030701386626 Relaxed Cell Vector: [21.734653263684628, 3.502858356615705e-07, 21.734653345279575, 9.65781221089258e-08, 1.4411143531624926e-07, 21.73465283934908] Unrelaxed Cell Vector: [21.734240531921387, 0.0, 21.734240531921387, 0.0, 0.0, 21.734240531921387] Relaxed Cell: [[2.17346533e+01 0.00000000e+00 0.00000000e+00] [3.50285836e-07 2.17346533e+01 0.00000000e+00] [9.65781221e-08 1.44111435e-07 2.17346528e+01]] Unrelaxed Cell: [[21.73424053 0. 0. ] [ 0. 21.73424053 0. ] [ 0. 0. 21.73424053]] Supercell Size: 5 Unrelaxed Cell: [[27.16780066 0. 0. ] [ 0. 27.16780066 0. ] [ 0. 0. 27.16780066]] Unrelaxed Cell Vector: [27.167800664901733, 0.0, 27.167800664901733, 0.0, 0.0, 27.167800664901733] Unrelaxed Cell Energy: -4629.999927557643 Energy of Unrelaxed Cell With Vacancy: -4629.999927557643 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:53 -4621.798221* 0.3169 FIRE: 1 16:19:53 -4621.804038* 0.2784 FIRE: 2 16:19:53 -4621.811826* 0.2081 FIRE: 3 16:19:53 -4621.817264* 0.1199 FIRE: 4 16:19:53 -4621.819376* 0.1017 FIRE: 5 16:19:53 -4621.819746* 0.0960 FIRE: 6 16:19:53 -4621.820407* 0.0850 FIRE: 7 16:19:53 -4621.821221* 0.0695 FIRE: 8 16:19:53 -4621.822032* 0.0560 FIRE: 9 16:19:53 -4621.822715* 0.0633 FIRE: 10 16:19:54 -4621.823220* 0.0694 FIRE: 11 16:19:54 -4621.823588* 0.0730 FIRE: 12 16:19:54 -4621.823946* 0.0732 FIRE: 13 16:19:54 -4621.824393* 0.0687 FIRE: 14 16:19:54 -4621.824975* 0.0585 FIRE: 15 16:19:54 -4621.825613* 0.0421 FIRE: 16 16:19:54 -4621.826105* 0.0201 FIRE: 17 16:19:54 -4621.826289* 0.0176 FIRE: 18 16:19:54 -4621.826310* 0.0167 FIRE: 19 16:19:54 -4621.826347* 0.0148 FIRE: 20 16:19:54 -4621.826394* 0.0122 FIRE: 21 16:19:54 -4621.826442* 0.0090 FIRE: 22 16:19:54 -4621.826482* 0.0055 FIRE: 23 16:19:54 -4621.826511* 0.0052 FIRE: 24 16:19:54 -4621.826529* 0.0078 FIRE: 25 16:19:54 -4621.826542* 0.0098 FIRE: 26 16:19:54 -4621.826558* 0.0107 FIRE: 27 16:19:54 -4621.826583* 0.0102 FIRE: 28 16:19:54 -4621.826617* 0.0081 FIRE: 29 16:19:54 -4621.826652* 0.0053 FIRE: 30 16:19:54 -4621.826675* 0.0039 FIRE: 31 16:19:54 -4621.826682* 0.0068 FIRE: 32 16:19:54 -4621.826684* 0.0065 FIRE: 33 16:19:54 -4621.826688* 0.0058 FIRE: 34 16:19:54 -4621.826693* 0.0049 FIRE: 35 16:19:54 -4621.826698* 0.0038 FIRE: 36 16:19:54 -4621.826703* 0.0036 FIRE: 37 16:19:54 -4621.826707* 0.0040 FIRE: 38 16:19:54 -4621.826709* 0.0043 FIRE: 39 16:19:54 -4621.826712* 0.0045 FIRE: 40 16:19:54 -4621.826714* 0.0044 FIRE: 41 16:19:54 -4621.826718* 0.0041 FIRE: 42 16:19:54 -4621.826723* 0.0035 FIRE: 43 16:19:54 -4621.826728* 0.0025 FIRE: 44 16:19:54 -4621.826731* 0.0013 FIRE: 45 16:19:54 -4621.826734* 0.0017 FIRE: 46 16:19:54 -4621.826736* 0.0023 FIRE: 47 16:19:54 -4621.826740* 0.0019 FIRE: 48 16:19:54 -4621.826744* 0.0015 FIRE: 49 16:19:54 -4621.826745* 0.0018 FIRE: 50 16:19:54 -4621.826746* 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: 3.543177 Iterations: 225 Function evaluations: 430 Current VFE: 3.5431765398416246 Energy of Supercell: -4629.999927557643 Unrelaxed Cell Volume: 20052.265501028447 Current Relaxed Cell Volume: 20052.853284192992 Current Relaxation Volume: -0.5877831645448168 Current Cell: [[ 2.71680665e+01 0.00000000e+00 0.00000000e+00] [ 4.31776464e-07 2.71680657e+01 0.00000000e+00] [-7.95585375e-08 -9.73136677e-07 2.71680661e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:57 -4621.826751* 0.0016 FIRE: 1 16:19:57 -4621.826752* 0.0012 FIRE: 2 16:19:57 -4621.826753* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543175 Iterations: 124 Function evaluations: 294 Current VFE: 3.5431749952158498 Energy of Supercell: -4629.999927557643 Unrelaxed Cell Volume: 20052.265501028447 Current Relaxed Cell Volume: 20052.85186380763 Current Relaxation Volume: -0.5863627791841282 Current Cell: [[ 2.71680657e+01 0.00000000e+00 0.00000000e+00] [ 4.37226707e-07 2.71680654e+01 0.00000000e+00] [-8.27342205e-08 -9.46592485e-07 2.71680653e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:59 -4621.826753* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543175 Iterations: 122 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:01 -4621.826753* 0.0008 FIRE: 1 16:20:01 -4621.826753* 0.0008 FIRE: 2 16:20:01 -4621.826753* 0.0007 FIRE: 3 16:20:01 -4621.826753* 0.0005 FIRE: 4 16:20:01 -4621.826754* 0.0003 FIRE: 5 16:20:01 -4621.826754* 0.0001 FIRE: 6 16:20:01 -4621.826754* 0.0001 FIRE: 7 16:20:01 -4621.826755* 0.0003 FIRE: 8 16:20:01 -4621.826755* 0.0004 FIRE: 9 16:20:01 -4621.826755* 0.0004 FIRE: 10 16:20:01 -4621.826755* 0.0003 FIRE: 11 16:20:01 -4621.826756* 0.0002 FIRE: 12 16:20:02 -4621.826756* 0.0001 FIRE: 13 16:20:02 -4621.826756* 0.0001 FIRE: 14 16:20:02 -4621.826756* 0.0001 FIRE: 15 16:20:02 -4621.826756* 0.0001 FIRE: 16 16:20:02 -4621.826756* 0.0001 FIRE: 17 16:20:02 -4621.826756* 0.0001 FIRE: 18 16:20:02 -4621.826756* 0.0001 FIRE: 19 16:20:02 -4621.826756* 0.0001 FIRE: 20 16:20:02 -4621.826756* 0.0001 Optimization terminated successfully. Current function value: 3.543172 Iterations: 153 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.543171880069167 Vacancy Formation Energy (unrelaxed): 3.571706964531586 Unrelaxed Cell Volume: 20052.265501028447 Relaxed Cell Volume: 20052.85186380763 Relaxation Volume: -0.5863627791841282 Relaxed Cell Vector: [27.168063408485324, 4.4963978530900636e-07, 27.16806367730318, -8.503249122008372e-08, -9.388733281466195e-07, 27.168063851869412] Unrelaxed Cell Vector: [27.167800664901733, 0.0, 27.167800664901733, 0.0, 0.0, 27.167800664901733] Relaxed Cell: [[ 2.71680634e+01 0.00000000e+00 0.00000000e+00] [ 4.49639785e-07 2.71680637e+01 0.00000000e+00] [-8.50324912e-08 -9.38873328e-07 2.71680639e+01]] Unrelaxed Cell: [[27.16780066 0. 0. ] [ 0. 27.16780066 0. ] [ 0. 0. 27.16780066]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.5717069645288575, 3.5717069645293122, 3.571706964531586] Formation Energy By Size: [3.543168245087145, 3.5431695058464356, 3.543171880069167] Relaxation Volume By Size: [-0.5673935431723294, -0.5891030701386626, -0.5863627791841282] [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: [3.57170696 3.57170696] Fitting Results: (array([ 3.57170696e+00, -2.12650475e-11]), 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: [3.54316825 3.54316951] Fitting Results: (array([ 3.54317043e+00, -5.88808664e-05]), 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: [-0.56739354 -0.58910307] Fitting Results: (array([-0.60494516, 1.01389358]), 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: [3.57170696 3.57170696] Fitting Results: (array([ 3.57170696e+00, -2.98245515e-10]), 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: [3.54316951 3.54317188] Fitting Results: (array([ 3.54317437e+00, -3.11373473e-04]), 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: [-0.58910307 -0.58636278] Fitting Results: (array([-0.58348772, -0.35938242]), 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: [3.57170696 3.57170696 3.57170696] Fitting Results: (array([ 3.57170696e+00, -7.81698827e-11]), array([1.50377092e-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: [3.54316825 3.54316951 3.54317188] Fitting Results: (array([ 3.54317212e+00, -1.10789679e-04]), array([1.24976682e-12]), 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: [-0.56739354 -0.58910307 -0.58636278] Fitting Results: (array([-0.59574593, 0.73156798]), array([3.69698187e-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: [3.57170696 3.57170696 3.57170696] Fitting Results: (array([ 3.57170696e+00, -1.21187188e-09, 3.02082885e-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: [3.54316825 3.54316951 3.54317188] Fitting Results: (array([ 3.54317663e+00, -1.14431844e-03, 2.75391018e-03]), 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: [-0.56739354 -0.58910307 -0.58636278] Fitting Results: (array([-0.57121053, -4.88966688, 14.97817626]), 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: [3.57170696 3.57170696 3.57170696] Fitting Results: (array([ 3.57170696e+00, -6.92531713e-10, 4.57963632e-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: [3.54316825 3.54316951 3.54317188] Fitting Results: (array([ 3.54317591e+00, -6.70866830e-04, 4.17498235e-03]), 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: [-0.56739354 -0.58910307 -0.58636278] Fitting Results: (array([-0.57511211, -2.31462225, 22.70721173]), 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: [3.57170696 3.57170696 3.57170696] Fitting Results: (array([ 3.57170696e+00, -5.23538199e-10, 9.53833814e-09]), 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: [3.54316825 3.54316951 3.54317188] Fitting Results: (array([ 3.54317546e+00, -5.16805516e-04, 8.69553620e-03]), 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: [-0.56739354 -0.58910307 -0.58636278] Fitting Results: (array([-0.57757598, -1.47670185, 47.29394402]), 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: [[3.5717069645296426, 3.571706964533969], [3.5717069645315007], [3.5717069645364465], [3.57170696453566], [3.5717069645351636]] Formation Energy Fits By Size: [[3.5431704258599703, 3.543174371056949], [3.5431721172434556], [3.543176628360376], [3.543175911009456], [3.5431754579989745]] Relaxation Volume Fits By Size: [[-0.6049451573843648, -0.5834877198219933], [-0.5957459321871467], [-0.5712105261651729], [-0.575112108937072], [-0.5775759768201166]] [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" 3.571706964533969 "source-unit" "eV" "source-std-uncert-value" 3.1151466828315125e-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" [ "diamond" ] } "host-a" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "host-b" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "host-c" { "source-value" 5.433560132980347 "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" 4.629999927557447 "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" 5.433560132980347 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.433560132980347 "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" 3.543174371056949 "source-unit" "eV" "source-std-uncert-value" 3.847019315833355e-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" [ "diamond" ] } "host-a" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "host-b" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "host-c" { "source-value" 5.433560132980347 "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" 4.629999927557447 "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" 5.433560132980347 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.433560132980347 "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" -0.5834877198219933 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012926925602799493 } "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" 5.433560132980347 "source-unit" "angstrom" } "host-b" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "host-c" { "source-value" 5.433560132980347 "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" ] } } ]