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 Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_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: -1000.0799955730564 Energy of Unrelaxed Cell With Vacancy: -1000.0799955730564 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:14 -991.878289* 0.3169 FIRE: 1 16:15:14 -991.884106* 0.2784 FIRE: 2 16:15:14 -991.891894* 0.2081 FIRE: 3 16:15:14 -991.897332* 0.1199 FIRE: 4 16:15:14 -991.899445* 0.1016 FIRE: 5 16:15:14 -991.899815* 0.0959 FIRE: 6 16:15:14 -991.900476* 0.0850 FIRE: 7 16:15:14 -991.901289* 0.0695 FIRE: 8 16:15:14 -991.902100* 0.0560 FIRE: 9 16:15:14 -991.902783* 0.0633 FIRE: 10 16:15:14 -991.903288* 0.0694 FIRE: 11 16:15:14 -991.903656* 0.0730 FIRE: 12 16:15:14 -991.904014* 0.0732 FIRE: 13 16:15:14 -991.904459* 0.0686 FIRE: 14 16:15:15 -991.905037* 0.0585 FIRE: 15 16:15:15 -991.905671* 0.0421 FIRE: 16 16:15:15 -991.906160* 0.0201 FIRE: 17 16:15:15 -991.906346* 0.0176 FIRE: 18 16:15:15 -991.906368* 0.0167 FIRE: 19 16:15:15 -991.906407* 0.0148 FIRE: 20 16:15:15 -991.906456* 0.0122 FIRE: 21 16:15:15 -991.906505* 0.0091 FIRE: 22 16:15:15 -991.906548* 0.0056 FIRE: 23 16:15:15 -991.906580* 0.0054 FIRE: 24 16:15:15 -991.906600* 0.0080 FIRE: 25 16:15:15 -991.906616* 0.0100 FIRE: 26 16:15:15 -991.906634* 0.0109 FIRE: 27 16:15:15 -991.906660* 0.0104 FIRE: 28 16:15:15 -991.906694* 0.0082 FIRE: 29 16:15:15 -991.906728* 0.0054 FIRE: 30 16:15:15 -991.906749* 0.0042 FIRE: 31 16:15:15 -991.906753* 0.0070 FIRE: 32 16:15:15 -991.906755* 0.0067 FIRE: 33 16:15:15 -991.906760* 0.0060 FIRE: 34 16:15:16 -991.906765* 0.0051 FIRE: 35 16:15:16 -991.906771* 0.0040 FIRE: 36 16:15:16 -991.906775* 0.0039 FIRE: 37 16:15:16 -991.906779* 0.0043 FIRE: 38 16:15:16 -991.906782* 0.0045 FIRE: 39 16:15:16 -991.906784* 0.0047 FIRE: 40 16:15:16 -991.906786* 0.0046 FIRE: 41 16:15:16 -991.906789* 0.0042 FIRE: 42 16:15:16 -991.906793* 0.0035 FIRE: 43 16:15:16 -991.906796* 0.0024 FIRE: 44 16:15:16 -991.906798* 0.0012 FIRE: 45 16:15:16 -991.906797* 0.0016 FIRE: 46 16:15:16 -991.906798* 0.0015 FIRE: 47 16:15:16 -991.906798* 0.0014 FIRE: 48 16:15:16 -991.906799* 0.0012 FIRE: 49 16:15:16 -991.906799* 0.0010 FIRE: 50 16:15:16 -991.906800* 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: 265 Function evaluations: 506 Current VFE: 3.543172658436106 Energy of Supercell: -1000.0799955730564 Unrelaxed Cell Volume: 4331.289348222154 Current Relaxed Cell Volume: 4331.853648816075 Current Relaxation Volume: -0.5643005939209615 Current Cell: [[ 1.63013884e+01 0.00000000e+00 0.00000000e+00] [ 1.96569847e-07 1.63013882e+01 0.00000000e+00] [-3.76109861e-07 6.58695607e-08 1.63013882e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:29 -991.906823* 0.0010 FIRE: 1 16:15:29 -991.906823* 0.0010 FIRE: 2 16:15:29 -991.906824* 0.0010 FIRE: 3 16:15:29 -991.906825* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543171 Iterations: 144 Function evaluations: 329 Current VFE: 3.543170704100703 Energy of Supercell: -1000.0799955730564 Unrelaxed Cell Volume: 4331.289348222154 Current Relaxed Cell Volume: 4331.856794820569 Current Relaxation Volume: -0.5674465984147901 Current Cell: [[ 1.63013922e+01 0.00000000e+00 0.00000000e+00] [ 2.03400952e-07 1.63013924e+01 0.00000000e+00] [-3.72502440e-07 6.79492465e-08 1.63013920e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:36 -991.906825* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543171 Iterations: 118 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:42 -991.906825* 0.0010 FIRE: 1 16:15:42 -991.906825* 0.0009 FIRE: 2 16:15:42 -991.906825* 0.0009 FIRE: 3 16:15:42 -991.906826* 0.0008 FIRE: 4 16:15:42 -991.906826* 0.0007 FIRE: 5 16:15:42 -991.906827* 0.0007 FIRE: 6 16:15:42 -991.906827* 0.0006 FIRE: 7 16:15:42 -991.906828* 0.0006 FIRE: 8 16:15:42 -991.906828* 0.0004 FIRE: 9 16:15:42 -991.906828* 0.0002 FIRE: 10 16:15:42 -991.906828* 0.0002 FIRE: 11 16:15:42 -991.906828* 0.0002 FIRE: 12 16:15:42 -991.906828* 0.0002 FIRE: 13 16:15:42 -991.906828* 0.0001 FIRE: 14 16:15:42 -991.906828* 0.0001 FIRE: 15 16:15:42 -991.906828* 0.0001 FIRE: 16 16:15:42 -991.906828* 0.0001 FIRE: 17 16:15:42 -991.906828* 0.0001 FIRE: 18 16:15:42 -991.906828* 0.0001 FIRE: 19 16:15:42 -991.906828* 0.0001 FIRE: 20 16:15:42 -991.906828* 0.0001 Optimization terminated successfully. Current function value: 3.543168 Iterations: 196 Function evaluations: 463 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.5431675876759527 Vacancy Formation Energy (unrelaxed): 3.571706991742076 Unrelaxed Cell Volume: 4331.289348222154 Relaxed Cell Volume: 4331.856794820569 Relaxation Volume: -0.5674465984147901 Relaxed Cell Vector: [16.30142087970171, 2.0211001259814385e-07, 16.301420851682472, -3.8240726289560675e-07, 7.018067786646743e-08, 16.30142077455711] Unrelaxed Cell Vector: [16.30068039894104, 0.0, 16.30068039894104, 0.0, 0.0, 16.30068039894104] Relaxed Cell: [[ 1.63014209e+01 0.00000000e+00 0.00000000e+00] [ 2.02110013e-07 1.63014209e+01 0.00000000e+00] [-3.82407263e-07 7.01806779e-08 1.63014208e+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: -2370.5599895067203 Energy of Unrelaxed Cell With Vacancy: -2370.5599895067203 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:52 -2362.358283* 0.3169 FIRE: 1 16:15:52 -2362.364100* 0.2784 FIRE: 2 16:15:52 -2362.371888* 0.2081 FIRE: 3 16:15:52 -2362.377326* 0.1199 FIRE: 4 16:15:52 -2362.379439* 0.1016 FIRE: 5 16:15:52 -2362.379809* 0.0959 FIRE: 6 16:15:52 -2362.380470* 0.0850 FIRE: 7 16:15:52 -2362.381283* 0.0695 FIRE: 8 16:15:52 -2362.382094* 0.0560 FIRE: 9 16:15:52 -2362.382777* 0.0633 FIRE: 10 16:15:52 -2362.383282* 0.0694 FIRE: 11 16:15:52 -2362.383650* 0.0730 FIRE: 12 16:15:52 -2362.384009* 0.0732 FIRE: 13 16:15:52 -2362.384456* 0.0687 FIRE: 14 16:15:52 -2362.385037* 0.0585 FIRE: 15 16:15:52 -2362.385675* 0.0421 FIRE: 16 16:15:52 -2362.386168* 0.0201 FIRE: 17 16:15:52 -2362.386351* 0.0176 FIRE: 18 16:15:52 -2362.386372* 0.0167 FIRE: 19 16:15:52 -2362.386409* 0.0148 FIRE: 20 16:15:52 -2362.386456* 0.0122 FIRE: 21 16:15:52 -2362.386503* 0.0090 FIRE: 22 16:15:52 -2362.386543* 0.0055 FIRE: 23 16:15:53 -2362.386572* 0.0052 FIRE: 24 16:15:53 -2362.386590* 0.0078 FIRE: 25 16:15:53 -2362.386603* 0.0098 FIRE: 26 16:15:53 -2362.386619* 0.0107 FIRE: 27 16:15:53 -2362.386644* 0.0102 FIRE: 28 16:15:53 -2362.386678* 0.0081 FIRE: 29 16:15:53 -2362.386714* 0.0053 FIRE: 30 16:15:53 -2362.386739* 0.0038 FIRE: 31 16:15:53 -2362.386748* 0.0068 FIRE: 32 16:15:53 -2362.386750* 0.0064 FIRE: 33 16:15:53 -2362.386754* 0.0058 FIRE: 34 16:15:53 -2362.386759* 0.0049 FIRE: 35 16:15:53 -2362.386764* 0.0038 FIRE: 36 16:15:53 -2362.386768* 0.0036 FIRE: 37 16:15:53 -2362.386772* 0.0040 FIRE: 38 16:15:53 -2362.386774* 0.0043 FIRE: 39 16:15:53 -2362.386777* 0.0045 FIRE: 40 16:15:53 -2362.386779* 0.0044 FIRE: 41 16:15:53 -2362.386782* 0.0041 FIRE: 42 16:15:53 -2362.386787* 0.0035 FIRE: 43 16:15:53 -2362.386792* 0.0025 FIRE: 44 16:15:53 -2362.386795* 0.0013 FIRE: 45 16:15:53 -2362.386798* 0.0017 FIRE: 46 16:15:53 -2362.386800* 0.0023 FIRE: 47 16:15:53 -2362.386804* 0.0019 FIRE: 48 16:15:53 -2362.386807* 0.0014 FIRE: 49 16:15:53 -2362.386808* 0.0017 FIRE: 50 16:15:53 -2362.386808* 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: 3.543171 Iterations: 302 Function evaluations: 568 Current VFE: 3.543170850700335 Energy of Supercell: -2370.5599895067203 Unrelaxed Cell Volume: 10266.759936526574 Current Relaxed Cell Volume: 10267.34956680292 Current Relaxation Volume: -0.5896302763467247 Current Cell: [[ 2.17346565e+01 0.00000000e+00 0.00000000e+00] [-5.19495328e-11 2.17346567e+01 0.00000000e+00] [ 1.51063017e-07 2.89732969e-07 2.17346566e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:14 -2362.386819* 0.0015 FIRE: 1 16:16:14 -2362.386819* 0.0011 FIRE: 2 16:16:14 -2362.386820* 0.0006 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543170 Iterations: 119 Function evaluations: 289 Current VFE: 3.543169589441277 Energy of Supercell: -2370.5599895067203 Unrelaxed Cell Volume: 10266.759936526574 Current Relaxed Cell Volume: 10267.348894992485 Current Relaxation Volume: -0.5889584659107641 Current Cell: [[ 2.17346559e+01 0.00000000e+00 0.00000000e+00] [-5.28723038e-11 2.17346564e+01 0.00000000e+00] [ 1.49929199e-07 2.96410328e-07 2.17346561e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:23 -2362.386820* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543170 Iterations: 117 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:34 -2362.386820* 0.0006 FIRE: 1 16:16:34 -2362.386820* 0.0006 FIRE: 2 16:16:34 -2362.386820* 0.0005 FIRE: 3 16:16:34 -2362.386820* 0.0004 FIRE: 4 16:16:34 -2362.386820* 0.0002 FIRE: 5 16:16:34 -2362.386820* 0.0001 FIRE: 6 16:16:34 -2362.386821* 0.0001 FIRE: 7 16:16:34 -2362.386821* 0.0002 FIRE: 8 16:16:34 -2362.386821* 0.0003 FIRE: 9 16:16:34 -2362.386821* 0.0003 FIRE: 10 16:16:34 -2362.386821* 0.0002 FIRE: 11 16:16:34 -2362.386821* 0.0002 FIRE: 12 16:16:34 -2362.386821* 0.0002 FIRE: 13 16:16:34 -2362.386821* 0.0002 FIRE: 14 16:16:34 -2362.386821* 0.0001 FIRE: 15 16:16:34 -2362.386821* 0.0001 FIRE: 16 16:16:34 -2362.386821* 0.0001 FIRE: 17 16:16:35 -2362.386821* 0.0001 FIRE: 18 16:16:35 -2362.386821* 0.0000 FIRE: 19 16:16:35 -2362.386821* 0.0001 FIRE: 20 16:16:35 -2362.386821* 0.0001 Optimization terminated successfully. Current function value: 3.543169 Iterations: 186 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.5431688486087296 Vacancy Formation Energy (unrelaxed): 3.571706991744122 Unrelaxed Cell Volume: 10266.759936526574 Relaxed Cell Volume: 10267.348894992485 Relaxation Volume: -0.5889584659107641 Relaxed Cell Vector: [21.73465335337002, -5.211230527612853e-11, 21.7346527165599, 1.52598605230121e-07, 3.0351492032198184e-07, 21.73465355356446] Unrelaxed Cell Vector: [21.734240531921387, 0.0, 21.734240531921387, 0.0, 0.0, 21.734240531921387] Relaxed Cell: [[ 2.17346534e+01 0.00000000e+00 0.00000000e+00] [-5.21123053e-11 2.17346527e+01 0.00000000e+00] [ 1.52598605e-07 3.03514920e-07 2.17346536e+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: -4629.999979505243 Energy of Unrelaxed Cell With Vacancy: -4629.999979505243 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:50 -4621.798273* 0.3169 FIRE: 1 16:16:50 -4621.804090* 0.2784 FIRE: 2 16:16:50 -4621.811878* 0.2081 FIRE: 3 16:16:50 -4621.817316* 0.1199 FIRE: 4 16:16:50 -4621.819429* 0.1016 FIRE: 5 16:16:51 -4621.819799* 0.0959 FIRE: 6 16:16:51 -4621.820460* 0.0850 FIRE: 7 16:16:51 -4621.821273* 0.0695 FIRE: 8 16:16:51 -4621.822084* 0.0560 FIRE: 9 16:16:51 -4621.822767* 0.0633 FIRE: 10 16:16:51 -4621.823272* 0.0694 FIRE: 11 16:16:51 -4621.823640* 0.0730 FIRE: 12 16:16:51 -4621.823999* 0.0732 FIRE: 13 16:16:51 -4621.824446* 0.0687 FIRE: 14 16:16:51 -4621.825027* 0.0585 FIRE: 15 16:16:51 -4621.825665* 0.0421 FIRE: 16 16:16:51 -4621.826158* 0.0201 FIRE: 17 16:16:51 -4621.826341* 0.0176 FIRE: 18 16:16:51 -4621.826362* 0.0166 FIRE: 19 16:16:51 -4621.826400* 0.0148 FIRE: 20 16:16:51 -4621.826447* 0.0122 FIRE: 21 16:16:51 -4621.826494* 0.0090 FIRE: 22 16:16:51 -4621.826534* 0.0055 FIRE: 23 16:16:52 -4621.826563* 0.0052 FIRE: 24 16:16:52 -4621.826581* 0.0078 FIRE: 25 16:16:52 -4621.826595* 0.0098 FIRE: 26 16:16:52 -4621.826611* 0.0107 FIRE: 27 16:16:52 -4621.826635* 0.0102 FIRE: 28 16:16:52 -4621.826669* 0.0081 FIRE: 29 16:16:52 -4621.826704* 0.0053 FIRE: 30 16:16:52 -4621.826727* 0.0039 FIRE: 31 16:16:52 -4621.826734* 0.0068 FIRE: 32 16:16:52 -4621.826737* 0.0065 FIRE: 33 16:16:52 -4621.826741* 0.0058 FIRE: 34 16:16:52 -4621.826746* 0.0049 FIRE: 35 16:16:52 -4621.826751* 0.0038 FIRE: 36 16:16:52 -4621.826756* 0.0036 FIRE: 37 16:16:52 -4621.826759* 0.0040 FIRE: 38 16:16:52 -4621.826762* 0.0043 FIRE: 39 16:16:52 -4621.826764* 0.0045 FIRE: 40 16:16:52 -4621.826767* 0.0044 FIRE: 41 16:16:52 -4621.826770* 0.0041 FIRE: 42 16:16:53 -4621.826775* 0.0035 FIRE: 43 16:16:53 -4621.826780* 0.0025 FIRE: 44 16:16:53 -4621.826784* 0.0013 FIRE: 45 16:16:53 -4621.826786* 0.0017 FIRE: 46 16:16:53 -4621.826789* 0.0023 FIRE: 47 16:16:53 -4621.826793* 0.0019 FIRE: 48 16:16:53 -4621.826796* 0.0015 FIRE: 49 16:16:53 -4621.826798* 0.0018 FIRE: 50 16:16:53 -4621.826798* 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: 3.543176 Iterations: 221 Function evaluations: 441 Current VFE: 3.543175881438401 Energy of Supercell: -4629.999979505243 Unrelaxed Cell Volume: 20052.265501028447 Current Relaxed Cell Volume: 20052.85423782006 Current Relaxation Volume: -0.5887367916111543 Current Cell: [[ 2.71680665e+01 0.00000000e+00 0.00000000e+00] [-1.55734016e-06 2.71680655e+01 0.00000000e+00] [ 2.41075298e-07 3.70084231e-07 2.71680677e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:19 -4621.826804* 0.0016 FIRE: 1 16:17:19 -4621.826804* 0.0012 FIRE: 2 16:17:19 -4621.826805* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543174 Iterations: 126 Function evaluations: 297 Current VFE: 3.543174337990422 Energy of Supercell: -4629.999979505243 Unrelaxed Cell Volume: 20052.265501028447 Current Relaxed Cell Volume: 20052.852939268643 Current Relaxation Volume: -0.5874382401962066 Current Cell: [[ 2.71680661e+01 0.00000000e+00 0.00000000e+00] [-1.57848065e-06 2.71680658e+01 0.00000000e+00] [ 2.42253487e-07 3.80416366e-07 2.71680660e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:32 -4621.826805* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.543174 Iterations: 128 Function evaluations: 300 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:43 -4621.826805* 0.0008 FIRE: 1 16:17:43 -4621.826805* 0.0008 FIRE: 2 16:17:43 -4621.826806* 0.0007 FIRE: 3 16:17:43 -4621.826806* 0.0005 FIRE: 4 16:17:43 -4621.826806* 0.0003 FIRE: 5 16:17:43 -4621.826807* 0.0001 FIRE: 6 16:17:43 -4621.826807* 0.0001 FIRE: 7 16:17:43 -4621.826807* 0.0003 FIRE: 8 16:17:43 -4621.826807* 0.0004 FIRE: 9 16:17:43 -4621.826808* 0.0004 FIRE: 10 16:17:44 -4621.826808* 0.0003 FIRE: 11 16:17:44 -4621.826808* 0.0002 FIRE: 12 16:17:44 -4621.826808* 0.0001 FIRE: 13 16:17:44 -4621.826808* 0.0001 FIRE: 14 16:17:44 -4621.826808* 0.0001 FIRE: 15 16:17:44 -4621.826808* 0.0001 FIRE: 16 16:17:44 -4621.826808* 0.0001 FIRE: 17 16:17:44 -4621.826808* 0.0001 FIRE: 18 16:17:44 -4621.826808* 0.0001 FIRE: 19 16:17:44 -4621.826808* 0.0001 FIRE: 20 16:17:44 -4621.826808* 0.0001 Optimization terminated successfully. Current function value: 3.543171 Iterations: 162 Function evaluations: 407 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.5431712231365964 Vacancy Formation Energy (unrelaxed): 3.5717069917400295 Unrelaxed Cell Volume: 20052.265501028447 Relaxed Cell Volume: 20052.852939268643 Relaxation Volume: -0.5874382401962066 Relaxed Cell Vector: [27.168063430005, -1.6138737311572915e-06, 27.168063905952053, 2.478559195243855e-07, 3.7730976968526516e-07, 27.16806363777694] 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] [-1.61387373e-06 2.71680639e+01 0.00000000e+00] [ 2.47855920e-07 3.77309770e-07 2.71680636e+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: [3.571706991742076, 3.571706991744122, 3.5717069917400295] Formation Energy By Size: [3.5431675876759527, 3.5431688486087296, 3.5431712231365964] Relaxation Volume By Size: [-0.5674465984147901, -0.5889584659107641, -0.5874382401962066] [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: [3.57170699 3.57170699] Fitting Results: (array([ 3.57170699e+00, -9.56192057e-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: [3.54316759 3.54316885] Fitting Results: (array([ 3.54316977e+00, -5.88889686e-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: [-0.5674466 -0.58895847] Fitting Results: (array([-0.60465632, 1.00466235]), 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: [3.57170699 3.57170699] Fitting Results: (array([3.57170699e+00, 5.36693621e-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: [3.54316885 3.54317122] Fitting Results: (array([ 3.54317371e+00, -3.11413491e-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: [-0.58895847 -0.58743824] Fitting Results: (array([-0.58584325, -0.19937386]), 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: [3.57170699 3.57170699 3.57170699] Fitting Results: (array([3.57170699e+00, 3.43969482e-11]), array([7.83893597e-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: [3.54316759 3.54316885 3.54317122] Fitting Results: (array([ 3.54317146e+00, -1.10804343e-04]), array([1.25008278e-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: [-0.5674466 -0.58895847 -0.58743824] Fitting Results: (array([-0.59659078, 0.75712999]), array([2.84191287e-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: [3.57170699 3.57170699 3.57170699] Fitting Results: (array([ 3.57170699e+00, 2.62282818e-09, -6.89705730e-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: [3.54316759 3.54316885 3.54317122] Fitting Results: (array([ 3.54317597e+00, -1.14446374e-03, 2.75425828e-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: [-0.5674466 -0.58895847 -0.58743824] Fitting Results: (array([-0.57507907, -4.17135513, 13.13229578]), 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: [3.57170699 3.57170699 3.57170699] Fitting Results: (array([ 3.57170699e+00, 1.43708759e-09, -1.04560754e-08]), 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: [3.54316759 3.54316885 3.54317122] Fitting Results: (array([ 3.54317525e+00, -6.70952289e-04, 4.17551008e-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: [-0.5674466 -0.58895847 -0.58743824] Fitting Results: (array([-0.57849983, -1.91365385, 19.90882038]), 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: [3.57170699 3.57170699 3.57170699] Fitting Results: (array([ 3.57170699e+00, 1.05124726e-09, -2.17776208e-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: [3.54316759 3.54316885 3.54317122] Fitting Results: (array([ 3.54317480e+00, -5.16871500e-04, 8.69663533e-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: [-0.5674466 -0.58895847 -0.58743824] Fitting Results: (array([-0.58066006, -1.17899708, 41.46553296]), 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: [[3.5717069917456135, 3.571706991735734], [3.5717069917413813], [3.5717069917300814], [3.571706991731878], [3.571706991733012]] Formation Energy Fits By Size: [[3.543169768748862, 3.5431737144445203], [3.5431714603461417], [3.5431759720332745], [3.5431752545916804], [3.543174801523938]] Relaxation Volume Fits By Size: [[-0.6046563151645825, -0.5858432492825723], [-0.5965907840779533], [-0.5750790724119379], [-0.5784998319280028], [-0.5806600576620194]] [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" 3.571706991735734 "source-unit" "eV" "source-std-uncert-value" 3.1148538255416853e-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" 4.629999979504946 "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" 3.5431737144445203 "source-unit" "eV" "source-std-uncert-value" 3.84694961461398e-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" 4.629999979504946 "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" -0.5858432492825723 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01190932991094867 } "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" ] } } ]