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 MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 [5.4223007559776315] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.26690227 0. 0. ] [ 0. 16.26690227 0. ] [ 0. 0. 16.26690227]] Unrelaxed Cell Vector: [16.266902267932895, 0.0, 16.266902267932895, 0.0, 0.0, 16.266902267932895] Unrelaxed Cell Energy: -999.8122194850671 Energy of Unrelaxed Cell With Vacancy: -999.8122194850671 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:37 -991.239655* 0.6142 FIRE: 1 16:11:37 -991.280109* 0.5863 FIRE: 2 16:11:37 -991.338442* 0.5319 FIRE: 3 16:11:37 -991.391151* 0.4529 FIRE: 4 16:11:37 -991.431880* 0.3523 FIRE: 5 16:11:37 -991.463269* 0.2365 FIRE: 6 16:11:37 -991.481911* 0.1421 FIRE: 7 16:11:37 -991.485855* 0.1762 FIRE: 8 16:11:37 -991.487589* 0.1673 FIRE: 9 16:11:37 -991.490717* 0.1503 FIRE: 10 16:11:37 -991.494669* 0.1267 FIRE: 11 16:11:37 -991.498818* 0.0990 FIRE: 12 16:11:37 -991.502673* 0.0938 FIRE: 13 16:11:37 -991.506003* 0.0967 FIRE: 14 16:11:37 -991.508813* 0.0919 FIRE: 15 16:11:37 -991.511411* 0.0773 FIRE: 16 16:11:37 -991.513631* 0.0537 FIRE: 17 16:11:37 -991.515071* 0.0359 FIRE: 18 16:11:37 -991.515444* 0.0520 FIRE: 19 16:11:37 -991.515544* 0.0505 FIRE: 20 16:11:37 -991.515736* 0.0476 FIRE: 21 16:11:37 -991.516005* 0.0458 FIRE: 22 16:11:37 -991.516330* 0.0455 FIRE: 23 16:11:37 -991.516688* 0.0450 FIRE: 24 16:11:37 -991.517058* 0.0444 FIRE: 25 16:11:37 -991.517419* 0.0435 FIRE: 26 16:11:37 -991.517793* 0.0423 FIRE: 27 16:11:37 -991.518161* 0.0404 FIRE: 28 16:11:37 -991.518504* 0.0379 FIRE: 29 16:11:37 -991.518808* 0.0343 FIRE: 30 16:11:37 -991.519062* 0.0295 FIRE: 31 16:11:37 -991.519274* 0.0234 FIRE: 32 16:11:37 -991.519475* 0.0167 FIRE: 33 16:11:37 -991.519713* 0.0180 FIRE: 34 16:11:37 -991.520003* 0.0156 FIRE: 35 16:11:37 -991.520276* 0.0123 FIRE: 36 16:11:37 -991.520413* 0.0110 FIRE: 37 16:11:37 -991.520422* 0.0105 FIRE: 38 16:11:37 -991.520439* 0.0099 FIRE: 39 16:11:37 -991.520459* 0.0090 FIRE: 40 16:11:37 -991.520479* 0.0078 FIRE: 41 16:11:37 -991.520497* 0.0065 FIRE: 42 16:11:38 -991.520511* 0.0049 FIRE: 43 16:11:38 -991.520521* 0.0041 FIRE: 44 16:11:38 -991.520528* 0.0034 FIRE: 45 16:11:38 -991.520531* 0.0031 FIRE: 46 16:11:38 -991.520531* 0.0030 FIRE: 47 16:11:38 -991.520532* 0.0029 FIRE: 48 16:11:38 -991.520532* 0.0027 FIRE: 49 16:11:38 -991.520533* 0.0025 FIRE: 50 16:11:38 -991.520534* 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.658537 Iterations: 454 Function evaluations: 802 Current VFE: 3.658536666954433 Energy of Supercell: -999.8122194850671 Unrelaxed Cell Volume: 4304.419322431578 Current Relaxed Cell Volume: 4312.253554377801 Current Relaxation Volume: -7.834231946223554 Current Cell: [[ 1.62767651e+01 0.00000000e+00 0.00000000e+00] [ 8.48963845e-08 1.62767650e+01 0.00000000e+00] [-3.32546508e-07 1.41342534e-07 1.62767653e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:44 -991.524923* 0.0110 FIRE: 1 16:11:44 -991.524930* 0.0102 FIRE: 2 16:11:44 -991.524942* 0.0086 FIRE: 3 16:11:44 -991.524953* 0.0065 FIRE: 4 16:11:44 -991.524961* 0.0043 FIRE: 5 16:11:44 -991.524967* 0.0040 FIRE: 6 16:11:44 -991.524973* 0.0039 FIRE: 7 16:11:44 -991.524979* 0.0028 FIRE: 8 16:11:44 -991.524984* 0.0015 FIRE: 9 16:11:44 -991.524986* 0.0015 FIRE: 10 16:11:44 -991.524986* 0.0014 FIRE: 11 16:11:44 -991.524987* 0.0012 FIRE: 12 16:11:44 -991.524987* 0.0009 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.658471 Iterations: 153 Function evaluations: 348 Current VFE: 3.658471097581355 Energy of Supercell: -999.8122194850671 Unrelaxed Cell Volume: 4304.419322431578 Current Relaxed Cell Volume: 4312.371605231976 Current Relaxation Volume: -7.9522828003982795 Current Cell: [[ 1.62769137e+01 0.00000000e+00 0.00000000e+00] [ 8.70922093e-08 1.62769136e+01 0.00000000e+00] [-3.40712895e-07 1.40026281e-07 1.62769137e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:46 -991.524988* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.658471 Iterations: 110 Function evaluations: 271 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:47 -991.524988* 0.0009 FIRE: 1 16:11:47 -991.524988* 0.0008 FIRE: 2 16:11:48 -991.524989* 0.0007 FIRE: 3 16:11:48 -991.524989* 0.0006 FIRE: 4 16:11:48 -991.524990* 0.0005 FIRE: 5 16:11:48 -991.524990* 0.0006 FIRE: 6 16:11:48 -991.524990* 0.0005 FIRE: 7 16:11:48 -991.524990* 0.0004 FIRE: 8 16:11:48 -991.524990* 0.0004 FIRE: 9 16:11:48 -991.524990* 0.0004 FIRE: 10 16:11:48 -991.524990* 0.0004 FIRE: 11 16:11:48 -991.524990* 0.0003 FIRE: 12 16:11:48 -991.524990* 0.0003 FIRE: 13 16:11:48 -991.524990* 0.0003 FIRE: 14 16:11:48 -991.524990* 0.0003 FIRE: 15 16:11:48 -991.524990* 0.0002 FIRE: 16 16:11:48 -991.524990* 0.0002 FIRE: 17 16:11:48 -991.524990* 0.0001 FIRE: 18 16:11:48 -991.524990* 0.0001 FIRE: 19 16:11:48 -991.524990* 0.0001 FIRE: 20 16:11:48 -991.524990* 0.0001 Optimization terminated successfully. Current function value: 3.658469 Iterations: 173 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.658468777729354 Vacancy Formation Energy (unrelaxed): 3.943804536454877 Unrelaxed Cell Volume: 4304.419322431578 Relaxed Cell Volume: 4312.371605231976 Relaxation Volume: -7.9522828003982795 Relaxed Cell Vector: [16.27691073083387, 8.689881932355443e-08, 16.276910789210028, -3.391903037978443e-07, 1.4412022622757258e-07, 16.27691062586733] Unrelaxed Cell Vector: [16.266902267932895, 0.0, 16.266902267932895, 0.0, 0.0, 16.266902267932895] Relaxed Cell: [[ 1.62769107e+01 0.00000000e+00 0.00000000e+00] [ 8.68988193e-08 1.62769108e+01 0.00000000e+00] [-3.39190304e-07 1.44120226e-07 1.62769106e+01]] Unrelaxed Cell: [[16.26690227 0. 0. ] [ 0. 16.26690227 0. ] [ 0. 0. 16.26690227]] Supercell Size: 4 Unrelaxed Cell: [[21.68920302 0. 0. ] [ 0. 21.68920302 0. ] [ 0. 0. 21.68920302]] Unrelaxed Cell Vector: [21.689203023910526, 0.0, 21.689203023910526, 0.0, 0.0, 21.689203023910526] Unrelaxed Cell Energy: -2369.9252610017425 Energy of Unrelaxed Cell With Vacancy: -2369.9252610017425 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:51 -2361.352696* 0.6142 FIRE: 1 16:11:51 -2361.393151* 0.5863 FIRE: 2 16:11:51 -2361.451484* 0.5319 FIRE: 3 16:11:51 -2361.504193* 0.4529 FIRE: 4 16:11:51 -2361.544921* 0.3523 FIRE: 5 16:11:51 -2361.576310* 0.2365 FIRE: 6 16:11:52 -2361.594957* 0.1421 FIRE: 7 16:11:52 -2361.598924* 0.1762 FIRE: 8 16:11:52 -2361.600660* 0.1673 FIRE: 9 16:11:52 -2361.603792* 0.1503 FIRE: 10 16:11:52 -2361.607748* 0.1267 FIRE: 11 16:11:52 -2361.611902* 0.0990 FIRE: 12 16:11:52 -2361.615762* 0.0938 FIRE: 13 16:11:52 -2361.619094* 0.0967 FIRE: 14 16:11:52 -2361.621903* 0.0919 FIRE: 15 16:11:52 -2361.624501* 0.0772 FIRE: 16 16:11:52 -2361.626724* 0.0536 FIRE: 17 16:11:52 -2361.628184* 0.0360 FIRE: 18 16:11:52 -2361.628612* 0.0521 FIRE: 19 16:11:52 -2361.628716* 0.0506 FIRE: 20 16:11:52 -2361.628915* 0.0477 FIRE: 21 16:11:52 -2361.629194* 0.0457 FIRE: 22 16:11:52 -2361.629533* 0.0454 FIRE: 23 16:11:52 -2361.629909* 0.0449 FIRE: 24 16:11:52 -2361.630298* 0.0442 FIRE: 25 16:11:52 -2361.630683* 0.0434 FIRE: 26 16:11:52 -2361.631086* 0.0421 FIRE: 27 16:11:52 -2361.631490* 0.0403 FIRE: 28 16:11:52 -2361.631878* 0.0377 FIRE: 29 16:11:52 -2361.632239* 0.0342 FIRE: 30 16:11:52 -2361.632564* 0.0294 FIRE: 31 16:11:52 -2361.632859* 0.0235 FIRE: 32 16:11:52 -2361.633156* 0.0174 FIRE: 33 16:11:52 -2361.633499* 0.0190 FIRE: 34 16:11:52 -2361.633901* 0.0168 FIRE: 35 16:11:52 -2361.634294* 0.0129 FIRE: 36 16:11:52 -2361.634558* 0.0118 FIRE: 37 16:11:52 -2361.634641* 0.0110 FIRE: 38 16:11:52 -2361.634654* 0.0107 FIRE: 39 16:11:52 -2361.634677* 0.0101 FIRE: 40 16:11:52 -2361.634706* 0.0092 FIRE: 41 16:11:52 -2361.634733* 0.0081 FIRE: 42 16:11:52 -2361.634756* 0.0067 FIRE: 43 16:11:52 -2361.634774* 0.0053 FIRE: 44 16:11:52 -2361.634787* 0.0038 FIRE: 45 16:11:52 -2361.634797* 0.0032 FIRE: 46 16:11:52 -2361.634805* 0.0040 FIRE: 47 16:11:52 -2361.634812* 0.0047 FIRE: 48 16:11:52 -2361.634821* 0.0046 FIRE: 49 16:11:52 -2361.634834* 0.0032 FIRE: 50 16:11:52 -2361.634846* 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: 3.659803 Iterations: 465 Function evaluations: 821 Current VFE: 3.659802568546638 Energy of Supercell: -2369.9252610017425 Unrelaxed Cell Volume: 10203.068023541522 Current Relaxed Cell Volume: 10210.88904551419 Current Relaxation Volume: -7.82102197266795 Current Cell: [[ 2.16947434e+01 0.00000000e+00 0.00000000e+00] [-3.58184968e-07 2.16947433e+01 0.00000000e+00] [-5.42991431e-07 1.77439000e-07 2.16947437e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:08 -2361.636698* 0.0064 FIRE: 1 16:12:08 -2361.636702* 0.0060 FIRE: 2 16:12:08 -2361.636709* 0.0053 FIRE: 3 16:12:08 -2361.636716* 0.0042 FIRE: 4 16:12:08 -2361.636721* 0.0030 FIRE: 5 16:12:08 -2361.636724* 0.0018 FIRE: 6 16:12:08 -2361.636725* 0.0010 FIRE: 7 16:12:08 -2361.636725* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.659776 Iterations: 136 Function evaluations: 322 Current VFE: 3.659775690762217 Energy of Supercell: -2369.9252610017425 Unrelaxed Cell Volume: 10203.068023541522 Current Relaxed Cell Volume: 10210.93448806115 Current Relaxation Volume: -7.866464519627698 Current Cell: [[ 2.16947755e+01 0.00000000e+00 0.00000000e+00] [-3.67118050e-07 2.16947758e+01 0.00000000e+00] [-5.36181677e-07 1.81872801e-07 2.16947756e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:16 -2361.636725* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.659776 Iterations: 122 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:21 -2361.636725* 0.0010 FIRE: 1 16:12:21 -2361.636726* 0.0009 FIRE: 2 16:12:21 -2361.636727* 0.0008 FIRE: 3 16:12:21 -2361.636728* 0.0009 FIRE: 4 16:12:21 -2361.636729* 0.0010 FIRE: 5 16:12:21 -2361.636730* 0.0010 FIRE: 6 16:12:21 -2361.636730* 0.0010 FIRE: 7 16:12:21 -2361.636731* 0.0009 FIRE: 8 16:12:21 -2361.636732* 0.0007 FIRE: 9 16:12:21 -2361.636733* 0.0004 FIRE: 10 16:12:21 -2361.636733* 0.0003 FIRE: 11 16:12:21 -2361.636733* 0.0004 FIRE: 12 16:12:21 -2361.636733* 0.0003 FIRE: 13 16:12:21 -2361.636733* 0.0003 FIRE: 14 16:12:21 -2361.636733* 0.0003 FIRE: 15 16:12:21 -2361.636734* 0.0002 FIRE: 16 16:12:21 -2361.636734* 0.0002 FIRE: 17 16:12:21 -2361.636734* 0.0002 FIRE: 18 16:12:21 -2361.636734* 0.0002 FIRE: 19 16:12:21 -2361.636734* 0.0002 FIRE: 20 16:12:21 -2361.636734* 0.0002 Optimization terminated successfully. Current function value: 3.659767 Iterations: 204 Function evaluations: 461 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.6597671422532585 Vacancy Formation Energy (unrelaxed): 3.943804536464995 Unrelaxed Cell Volume: 10203.068023541522 Relaxed Cell Volume: 10210.93448806115 Relaxation Volume: -7.866464519627698 Relaxed Cell Vector: [21.69479187175167, -3.6027590845778364e-07, 21.69479208672726, -5.517900570332731e-07, 1.8632523243716558e-07, 21.694791646393206] Unrelaxed Cell Vector: [21.689203023910526, 0.0, 21.689203023910526, 0.0, 0.0, 21.689203023910526] Relaxed Cell: [[ 2.16947919e+01 0.00000000e+00 0.00000000e+00] [-3.60275908e-07 2.16947921e+01 0.00000000e+00] [-5.51790057e-07 1.86325232e-07 2.16947916e+01]] Unrelaxed Cell: [[21.68920302 0. 0. ] [ 0. 21.68920302 0. ] [ 0. 0. 21.68920302]] Supercell Size: 5 Unrelaxed Cell: [[27.11150378 0. 0. ] [ 0. 27.11150378 0. ] [ 0. 0. 27.11150378]] Unrelaxed Cell Vector: [27.111503779888157, 0.0, 27.111503779888157, 0.0, 0.0, 27.111503779888157] Unrelaxed Cell Energy: -4628.76027539438 Energy of Unrelaxed Cell With Vacancy: -4628.76027539438 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:29 -4620.187711* 0.6142 FIRE: 1 16:12:29 -4620.228165* 0.5863 FIRE: 2 16:12:29 -4620.286498* 0.5319 FIRE: 3 16:12:29 -4620.339207* 0.4529 FIRE: 4 16:12:29 -4620.379936* 0.3523 FIRE: 5 16:12:29 -4620.411325* 0.2365 FIRE: 6 16:12:29 -4620.429972* 0.1421 FIRE: 7 16:12:29 -4620.433938* 0.1762 FIRE: 8 16:12:29 -4620.435674* 0.1673 FIRE: 9 16:12:29 -4620.438806* 0.1503 FIRE: 10 16:12:29 -4620.442763* 0.1267 FIRE: 11 16:12:29 -4620.446917* 0.0990 FIRE: 12 16:12:29 -4620.450777* 0.0938 FIRE: 13 16:12:29 -4620.454109* 0.0967 FIRE: 14 16:12:29 -4620.456919* 0.0919 FIRE: 15 16:12:30 -4620.459518* 0.0772 FIRE: 16 16:12:30 -4620.461742* 0.0536 FIRE: 17 16:12:30 -4620.463204* 0.0360 FIRE: 18 16:12:30 -4620.463635* 0.0521 FIRE: 19 16:12:30 -4620.463739* 0.0506 FIRE: 20 16:12:30 -4620.463938* 0.0477 FIRE: 21 16:12:30 -4620.464217* 0.0457 FIRE: 22 16:12:30 -4620.464556* 0.0454 FIRE: 23 16:12:30 -4620.464932* 0.0449 FIRE: 24 16:12:30 -4620.465321* 0.0442 FIRE: 25 16:12:30 -4620.465706* 0.0434 FIRE: 26 16:12:30 -4620.466109* 0.0421 FIRE: 27 16:12:30 -4620.466514* 0.0403 FIRE: 28 16:12:30 -4620.466904* 0.0377 FIRE: 29 16:12:30 -4620.467266* 0.0342 FIRE: 30 16:12:30 -4620.467594* 0.0295 FIRE: 31 16:12:30 -4620.467896* 0.0235 FIRE: 32 16:12:30 -4620.468204* 0.0174 FIRE: 33 16:12:30 -4620.468564* 0.0190 FIRE: 34 16:12:30 -4620.468992* 0.0168 FIRE: 35 16:12:30 -4620.469423* 0.0129 FIRE: 36 16:12:30 -4620.469743* 0.0119 FIRE: 37 16:12:30 -4620.469894* 0.0111 FIRE: 38 16:12:30 -4620.469872* 0.0100 FIRE: 39 16:12:30 -4620.469891* 0.0094 FIRE: 40 16:12:30 -4620.469927* 0.0092 FIRE: 41 16:12:30 -4620.469972* 0.0088 FIRE: 42 16:12:30 -4620.470021* 0.0082 FIRE: 43 16:12:30 -4620.470064* 0.0076 FIRE: 44 16:12:30 -4620.470099* 0.0069 FIRE: 45 16:12:30 -4620.470124* 0.0061 FIRE: 46 16:12:30 -4620.470143* 0.0053 FIRE: 47 16:12:30 -4620.470160* 0.0043 FIRE: 48 16:12:30 -4620.470181* 0.0034 FIRE: 49 16:12:30 -4620.470210* 0.0032 FIRE: 50 16:12:30 -4620.470241* 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.660321 Iterations: 309 Function evaluations: 570 Current VFE: 3.6603211021947573 Energy of Supercell: -4628.76027539438 Unrelaxed Cell Volume: 19927.867233479552 Current Relaxed Cell Volume: 19935.70346691662 Current Relaxation Volume: -7.836233437068586 Current Cell: [[2.71150555e+01 0.00000000e+00 0.00000000e+00] [2.54610336e-05 2.71150591e+01 0.00000000e+00] [1.40701045e-05 2.78196366e-05 2.71150564e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:51 -4620.471194* 0.0026 FIRE: 1 16:12:51 -4620.471199* 0.0023 FIRE: 2 16:12:51 -4620.471208* 0.0016 FIRE: 3 16:12:51 -4620.471216* 0.0012 FIRE: 4 16:12:51 -4620.471221* 0.0010 FIRE: 5 16:12:51 -4620.471224* 0.0010 FIRE: 6 16:12:51 -4620.471225* 0.0014 FIRE: 7 16:12:51 -4620.471228* 0.0017 FIRE: 8 16:12:51 -4620.471233* 0.0016 FIRE: 9 16:12:51 -4620.471239* 0.0011 FIRE: 10 16:12:51 -4620.471245* 0.0004 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.660270 Iterations: 145 Function evaluations: 333 Current VFE: 3.6602704994920714 Energy of Supercell: -4628.76027539438 Unrelaxed Cell Volume: 19927.867233479552 Current Relaxed Cell Volume: 19935.729700271124 Current Relaxation Volume: -7.862466791571933 Current Cell: [[2.71150688e+01 0.00000000e+00 0.00000000e+00] [2.56400957e-05 2.71150690e+01 0.00000000e+00] [1.44422927e-05 2.75152526e-05 2.71150688e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:00 -4620.471245* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.660270 Iterations: 168 Function evaluations: 352 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:11 -4620.471245* 0.0005 FIRE: 1 16:13:12 -4620.471245* 0.0004 FIRE: 2 16:13:12 -4620.471245* 0.0003 FIRE: 3 16:13:12 -4620.471246* 0.0003 FIRE: 4 16:13:12 -4620.471247* 0.0003 FIRE: 5 16:13:12 -4620.471247* 0.0003 FIRE: 6 16:13:12 -4620.471248* 0.0003 FIRE: 7 16:13:12 -4620.471248* 0.0002 FIRE: 8 16:13:12 -4620.471249* 0.0002 FIRE: 9 16:13:12 -4620.471250* 0.0004 FIRE: 10 16:13:12 -4620.471250* 0.0005 FIRE: 11 16:13:12 -4620.471251* 0.0004 FIRE: 12 16:13:12 -4620.471251* 0.0002 FIRE: 13 16:13:12 -4620.471251* 0.0001 FIRE: 14 16:13:12 -4620.471251* 0.0001 FIRE: 15 16:13:12 -4620.471251* 0.0001 FIRE: 16 16:13:12 -4620.471251* 0.0001 FIRE: 17 16:13:12 -4620.471251* 0.0001 FIRE: 18 16:13:12 -4620.471251* 0.0001 FIRE: 19 16:13:12 -4620.471251* 0.0001 FIRE: 20 16:13:12 -4620.471251* 0.0001 Optimization terminated successfully. Current function value: 3.660264 Iterations: 241 Function evaluations: 523 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.6602639751972674 Vacancy Formation Energy (unrelaxed): 3.9438045364659047 Unrelaxed Cell Volume: 19927.867233479552 Relaxed Cell Volume: 19935.729700271124 Relaxation Volume: -7.862466791571933 Relaxed Cell Vector: [27.115070424582704, 1.0039806041252254e-05, 27.115069627330563, 7.818025771321368e-06, 1.235145459337535e-05, 27.115068764177437] Unrelaxed Cell Vector: [27.111503779888157, 0.0, 27.111503779888157, 0.0, 0.0, 27.111503779888157] Relaxed Cell: [[2.71150704e+01 0.00000000e+00 0.00000000e+00] [1.00398060e-05 2.71150696e+01 0.00000000e+00] [7.81802577e-06 1.23514546e-05 2.71150688e+01]] Unrelaxed Cell: [[27.11150378 0. 0. ] [ 0. 27.11150378 0. ] [ 0. 0. 27.11150378]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.943804536454877, 3.943804536464995, 3.9438045364659047] Formation Energy By Size: [3.658468777729354, 3.6597671422532585, 3.6602639751972674] Relaxation Volume By Size: [-7.9522828003982795, -7.866464519627698, -7.862466791571933] [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: [3.94380454 3.94380454] Fitting Results: (array([ 3.94380454e+00, -4.72552209e-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: [3.65846878 3.65976714] Fitting Results: (array([ 3.6607146 , -0.06063713]), 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: [-7.9522828 -7.86646452] Fitting Results: (array([-7.80384037, -4.00794565]), 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: [3.94380454 3.94380454] Fitting Results: (array([ 3.94380454e+00, -1.19265261e-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: [3.65976714 3.66026398] Fitting Results: (array([ 3.66078524, -0.06515842]), 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: [-7.86646452 -7.86246679] Fitting Results: (array([-7.85827245, -0.5242922 ]), 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: [3.94380454 3.94380454 3.94380454] Fitting Results: (array([ 3.94380454e+00, -3.99901739e-10]), array([2.4461675e-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: [3.65846878 3.65976714 3.66026398] Fitting Results: (array([ 3.66074488, -0.06156664]), array([4.00733564e-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: [-7.9522828 -7.86646452 -7.86246679] Fitting Results: (array([-7.82717647, -3.2917571 ]), array([0.0002379]), 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: [3.94380454 3.94380454 3.94380454] Fitting Results: (array([ 3.94380454e+00, 1.04604125e-09, -3.85281691e-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: [3.65846878 3.65976714 3.66026398] Fitting Results: (array([ 3.66082566, -0.08007364, 0.04931319]), 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: [-7.9522828 -7.86646452 -7.86246679] Fitting Results: (array([ -7.88941659, 10.96789221, -37.99584005]), 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: [3.94380454 3.94380454 3.94380454] Fitting Results: (array([ 3.94380454e+00, 3.83665818e-10, -5.84094672e-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: [3.65846878 3.65976714 3.66026398] Fitting Results: (array([ 3.66081282, -0.07159573, 0.07475978]), 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: [-7.9522828 -7.86646452 -7.86246679] Fitting Results: (array([ -7.87951926, 4.43565609, -57.60244572]), 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: [3.94380454 3.94380454 3.94380454] Fitting Results: (array([ 3.94380454e+00, 1.68128666e-10, -1.21653601e-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: [3.65846878 3.65976714 3.66026398] Fitting Results: (array([ 3.66080471, -0.06883701, 0.15570757]), 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: [-7.9522828 -7.86646452 -7.86246679] Fitting Results: (array([ -7.87326905, 2.31006423, -119.97275909]), 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: [[3.9438045364723764, 3.9438045364668572], [3.9438045364700143], [3.9438045364637015], [3.943804536464704], [3.943804536465339]] Formation Energy Fits By Size: [[3.660714597446376, 3.6607852425483562], [3.6607448843900237], [3.660825663199493], [3.6608128178766517], [3.6608047059948223]] Relaxation Volume Fits By Size: [[-7.8038403687951075, -7.858272453939651], [-7.827176473478786], [-7.889416585130607], [-7.879519257687792], [-7.873269048826415]] [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" 3.9438045364668572 "source-unit" "eV" "source-std-uncert-value" 6.524294803967532e-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" 5.4223007559776315 "source-unit" "angstrom" } "host-b" { "source-value" 5.4223007559776315 "source-unit" "angstrom" } "host-c" { "source-value" 5.4223007559776315 "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" 4.628760275393978 "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" 5.4223007559776315 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.4223007559776315 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.4223007559776315 "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" 3.6607852425483562 "source-unit" "eV" "source-std-uncert-value" 4.094380857976175e-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" 5.4223007559776315 "source-unit" "angstrom" } "host-b" { "source-value" 5.4223007559776315 "source-unit" "angstrom" } "host-c" { "source-value" 5.4223007559776315 "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" 4.628760275393978 "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" 5.4223007559776315 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.4223007559776315 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.4223007559776315 "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" -7.858272453939651 "source-unit" "angstrom^3" "source-std-uncert-value" 0.031183801367594913 } "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" 5.4223007559776315 "source-unit" "angstrom" } "host-b" { "source-value" 5.4223007559776315 "source-unit" "angstrom" } "host-c" { "source-value" 5.4223007559776315 "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" ] } } ]