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: K bcc Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 [5.099393233656884] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[25.49696617 0. 0. ] [ 0. 25.49696617 0. ] [ 0. 0. 25.49696617]] Unrelaxed Cell Vector: [25.49696616828442, 0.0, 25.49696616828442, 0.0, 0.0, 25.49696616828442] Unrelaxed Cell Energy: -234.43374433801736 Energy of Unrelaxed Cell With Vacancy: -234.43374433801736 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:40 -232.558274* 0.1042 FIRE: 1 18:56:40 -232.559570* 0.1029 FIRE: 2 18:56:40 -232.562109* 0.1004 FIRE: 3 18:56:40 -232.565793* 0.0967 FIRE: 4 18:56:40 -232.570480* 0.0919 FIRE: 5 18:56:40 -232.575994* 0.0859 FIRE: 6 18:56:41 -232.582134* 0.0791 FIRE: 7 18:56:41 -232.588689* 0.0715 FIRE: 8 18:56:41 -232.596165* 0.0660 FIRE: 9 18:56:41 -232.604380* 0.0593 FIRE: 10 18:56:41 -232.613022* 0.0513 FIRE: 11 18:56:41 -232.621639* 0.0419 FIRE: 12 18:56:41 -232.629662* 0.0312 FIRE: 13 18:56:41 -232.636479* 0.0243 FIRE: 14 18:56:41 -232.641972* 0.0213 FIRE: 15 18:56:42 -232.645160* 0.0193 FIRE: 16 18:56:42 -232.645717* 0.0206 FIRE: 17 18:56:42 -232.645852* 0.0203 FIRE: 18 18:56:42 -232.646114* 0.0196 FIRE: 19 18:56:42 -232.646487* 0.0187 FIRE: 20 18:56:42 -232.646948* 0.0174 FIRE: 21 18:56:42 -232.647468* 0.0159 FIRE: 22 18:56:42 -232.648018* 0.0141 FIRE: 23 18:56:42 -232.648565* 0.0121 FIRE: 24 18:56:42 -232.649133* 0.0097 FIRE: 25 18:56:42 -232.649674* 0.0068 FIRE: 26 18:56:42 -232.650126* 0.0041 FIRE: 27 18:56:42 -232.650425* 0.0043 FIRE: 28 18:56:43 -232.650526* 0.0037 FIRE: 29 18:56:43 -232.650531* 0.0036 FIRE: 30 18:56:43 -232.650540* 0.0035 FIRE: 31 18:56:43 -232.650553* 0.0034 FIRE: 32 18:56:44 -232.650570* 0.0031 FIRE: 33 18:56:44 -232.650589* 0.0029 FIRE: 34 18:56:44 -232.650610* 0.0026 FIRE: 35 18:56:44 -232.650632* 0.0023 FIRE: 36 18:56:44 -232.650657* 0.0020 FIRE: 37 18:56:45 -232.650682* 0.0018 FIRE: 38 18:56:45 -232.650707* 0.0016 FIRE: 39 18:56:45 -232.650730* 0.0013 FIRE: 40 18:56:45 -232.650749* 0.0012 FIRE: 41 18:56:45 -232.650762* 0.0012 FIRE: 42 18:56:45 -232.650772* 0.0013 FIRE: 43 18:56:45 -232.650779* 0.0016 FIRE: 44 18:56:45 -232.650785* 0.0017 FIRE: 45 18:56:45 -232.650792* 0.0014 FIRE: 46 18:56:45 -232.650797* 0.0011 FIRE: 47 18:56:45 -232.650798* 0.0011 FIRE: 48 18:56:46 -232.650800* 0.0011 FIRE: 49 18:56:46 -232.650802* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.845002 Iterations: 529 Function evaluations: 910 Current VFE: 0.8450015154146797 Energy of Supercell: -234.43374433801736 Unrelaxed Cell Volume: 16575.45745686922 Current Relaxed Cell Volume: 16566.747253851376 Current Relaxation Volume: 8.710203017843014 Current Cell: [[ 2.54924993e+01 0.00000000e+00 0.00000000e+00] [-1.34555460e-08 2.54924995e+01 0.00000000e+00] [-2.72993664e-07 1.59428148e-07 2.54924990e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:03:12 -232.651008* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.845002 Iterations: 127 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:04:00 -232.651008* 0.0010 FIRE: 1 19:04:00 -232.651008* 0.0010 FIRE: 2 19:04:00 -232.651009* 0.0009 FIRE: 3 19:04:00 -232.651010* 0.0009 FIRE: 4 19:04:00 -232.651011* 0.0009 FIRE: 5 19:04:00 -232.651012* 0.0008 FIRE: 6 19:04:00 -232.651014* 0.0007 FIRE: 7 19:04:00 -232.651015* 0.0006 FIRE: 8 19:04:00 -232.651017* 0.0005 FIRE: 9 19:04:01 -232.651018* 0.0004 FIRE: 10 19:04:01 -232.651020* 0.0003 FIRE: 11 19:04:01 -232.651021* 0.0002 FIRE: 12 19:04:01 -232.651021* 0.0002 FIRE: 13 19:04:01 -232.651021* 0.0003 FIRE: 14 19:04:01 -232.651021* 0.0003 FIRE: 15 19:04:01 -232.651021* 0.0003 FIRE: 16 19:04:02 -232.651021* 0.0003 FIRE: 17 19:04:02 -232.651021* 0.0003 FIRE: 18 19:04:02 -232.651022* 0.0003 FIRE: 19 19:04:02 -232.651022* 0.0002 FIRE: 20 19:04:02 -232.651022* 0.0002 Optimization terminated successfully. Current function value: 0.844988 Iterations: 187 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.8449877235370593 Vacancy Formation Energy (unrelaxed): 0.9377349773519654 Unrelaxed Cell Volume: 16575.45745686922 Relaxed Cell Volume: 16566.747253851376 Relaxation Volume: 8.710203017843014 Relaxed Cell Vector: [25.492491942069286, -1.3792522444218935e-08, 25.492492200863296, -2.744634727171754e-07, 1.6406868592394275e-07, 25.492491958871163] Unrelaxed Cell Vector: [25.49696616828442, 0.0, 25.49696616828442, 0.0, 0.0, 25.49696616828442] Relaxed Cell: [[ 2.54924919e+01 0.00000000e+00 0.00000000e+00] [-1.37925224e-08 2.54924922e+01 0.00000000e+00] [-2.74463473e-07 1.64068686e-07 2.54924920e+01]] Unrelaxed Cell: [[25.49696617 0. 0. ] [ 0. 25.49696617 0. ] [ 0. 0. 25.49696617]] Supercell Size: 6 Unrelaxed Cell: [[30.5963594 0. 0. ] [ 0. 30.5963594 0. ] [ 0. 0. 30.5963594]] Unrelaxed Cell Vector: [30.596359401941307, 0.0, 30.596359401941307, 0.0, 0.0, 30.596359401941307] Unrelaxed Cell Energy: -405.10151021608544 Energy of Unrelaxed Cell With Vacancy: -405.10151021608544 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:04:37 -403.226040* 0.1042 FIRE: 1 19:04:37 -403.227336* 0.1029 FIRE: 2 19:04:37 -403.229875* 0.1004 FIRE: 3 19:04:37 -403.233559* 0.0967 FIRE: 4 19:04:37 -403.238246* 0.0919 FIRE: 5 19:04:37 -403.243760* 0.0859 FIRE: 6 19:04:37 -403.249900* 0.0791 FIRE: 7 19:04:37 -403.256455* 0.0715 FIRE: 8 19:04:37 -403.263930* 0.0660 FIRE: 9 19:04:38 -403.272146* 0.0593 FIRE: 10 19:04:38 -403.280788* 0.0513 FIRE: 11 19:04:38 -403.289405* 0.0419 FIRE: 12 19:04:38 -403.297429* 0.0312 FIRE: 13 19:04:38 -403.304246* 0.0243 FIRE: 14 19:04:38 -403.309737* 0.0213 FIRE: 15 19:04:38 -403.312919* 0.0193 FIRE: 16 19:04:38 -403.313463* 0.0206 FIRE: 17 19:04:38 -403.313598* 0.0203 FIRE: 18 19:04:38 -403.313860* 0.0196 FIRE: 19 19:04:38 -403.314234* 0.0187 FIRE: 20 19:04:38 -403.314696* 0.0174 FIRE: 21 19:04:38 -403.315220* 0.0159 FIRE: 22 19:04:38 -403.315775* 0.0141 FIRE: 23 19:04:38 -403.316330* 0.0121 FIRE: 24 19:04:39 -403.316912* 0.0097 FIRE: 25 19:04:39 -403.317475* 0.0069 FIRE: 26 19:04:39 -403.317964* 0.0039 FIRE: 27 19:04:39 -403.318322* 0.0043 FIRE: 28 19:04:39 -403.318511* 0.0040 FIRE: 29 19:04:39 -403.318537* 0.0062 FIRE: 30 19:04:39 -403.318547* 0.0061 FIRE: 31 19:04:39 -403.318567* 0.0060 FIRE: 32 19:04:39 -403.318595* 0.0057 FIRE: 33 19:04:39 -403.318630* 0.0053 FIRE: 34 19:04:39 -403.318670* 0.0049 FIRE: 35 19:04:39 -403.318713* 0.0044 FIRE: 36 19:04:39 -403.318758* 0.0038 FIRE: 37 19:04:39 -403.318805* 0.0032 FIRE: 38 19:04:39 -403.318853* 0.0028 FIRE: 39 19:04:40 -403.318897* 0.0022 FIRE: 40 19:04:40 -403.318934* 0.0016 FIRE: 41 19:04:40 -403.318959* 0.0014 FIRE: 42 19:04:40 -403.318973* 0.0016 FIRE: 43 19:04:40 -403.318981* 0.0021 FIRE: 44 19:04:40 -403.318990* 0.0024 FIRE: 45 19:04:40 -403.319002* 0.0024 FIRE: 46 19:04:40 -403.319020* 0.0019 FIRE: 47 19:04:40 -403.319035* 0.0013 FIRE: 48 19:04:40 -403.319038* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.844613 Iterations: 247 Function evaluations: 486 Current VFE: 0.8446131961638343 Energy of Supercell: -405.10151021608544 Unrelaxed Cell Volume: 28642.390485470034 Current Relaxed Cell Volume: 28633.530089892643 Current Relaxation Volume: 8.860395577390591 Current Cell: [[3.05932041e+01 0.00000000e+00 0.00000000e+00] [4.35183129e-06 3.05932039e+01 0.00000000e+00] [2.46139753e-06 7.55681170e-06 3.05932045e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:05:14 -403.319162* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.844613 Iterations: 157 Function evaluations: 350 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:05:38 -403.319162* 0.0009 FIRE: 1 19:05:38 -403.319163* 0.0009 FIRE: 2 19:05:38 -403.319163* 0.0008 FIRE: 3 19:05:38 -403.319165* 0.0008 FIRE: 4 19:05:38 -403.319166* 0.0008 FIRE: 5 19:05:38 -403.319168* 0.0007 FIRE: 6 19:05:38 -403.319170* 0.0007 FIRE: 7 19:05:38 -403.319173* 0.0006 FIRE: 8 19:05:39 -403.319175* 0.0006 FIRE: 9 19:05:39 -403.319178* 0.0005 FIRE: 10 19:05:39 -403.319180* 0.0005 FIRE: 11 19:05:39 -403.319183* 0.0004 FIRE: 12 19:05:39 -403.319185* 0.0003 FIRE: 13 19:05:39 -403.319186* 0.0003 FIRE: 14 19:05:39 -403.319187* 0.0002 FIRE: 15 19:05:39 -403.319187* 0.0003 FIRE: 16 19:05:39 -403.319187* 0.0003 FIRE: 17 19:05:39 -403.319188* 0.0003 FIRE: 18 19:05:39 -403.319188* 0.0002 FIRE: 19 19:05:39 -403.319188* 0.0002 FIRE: 20 19:05:39 -403.319188* 0.0002 Optimization terminated successfully. Current function value: 0.844587 Iterations: 188 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.8445870320340418 Vacancy Formation Energy (unrelaxed): 0.9377349773520223 Unrelaxed Cell Volume: 28642.390485470034 Relaxed Cell Volume: 28633.530089892643 Relaxation Volume: 8.860395577390591 Relaxed Cell Vector: [30.593226770411615, 4.443538245615583e-06, 30.59322685331832, 2.488935023049143e-06, 7.555015165737057e-06, 30.593227270818584] Unrelaxed Cell Vector: [30.596359401941307, 0.0, 30.596359401941307, 0.0, 0.0, 30.596359401941307] Relaxed Cell: [[3.05932268e+01 0.00000000e+00 0.00000000e+00] [4.44353825e-06 3.05932269e+01 0.00000000e+00] [2.48893502e-06 7.55501517e-06 3.05932273e+01]] Unrelaxed Cell: [[30.5963594 0. 0. ] [ 0. 30.5963594 0. ] [ 0. 0. 30.5963594]] Supercell Size: 7 Unrelaxed Cell: [[35.69575264 0. 0. ] [ 0. 35.69575264 0. ] [ 0. 0. 35.69575264]] Unrelaxed Cell Vector: [35.69575263559819, 0.0, 35.69575263559819, 0.0, 0.0, 35.69575263559819] Unrelaxed Cell Energy: -643.286194463523 Energy of Unrelaxed Cell With Vacancy: -643.286194463523 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:06:10 -641.410725* 0.1042 FIRE: 1 19:06:10 -641.412020* 0.1029 FIRE: 2 19:06:10 -641.414559* 0.1004 FIRE: 3 19:06:10 -641.418243* 0.0967 FIRE: 4 19:06:10 -641.422930* 0.0919 FIRE: 5 19:06:10 -641.428444* 0.0859 FIRE: 6 19:06:10 -641.434584* 0.0791 FIRE: 7 19:06:11 -641.441139* 0.0715 FIRE: 8 19:06:11 -641.448615* 0.0660 FIRE: 9 19:06:11 -641.456830* 0.0593 FIRE: 10 19:06:11 -641.465473* 0.0513 FIRE: 11 19:06:11 -641.474089* 0.0419 FIRE: 12 19:06:11 -641.482113* 0.0312 FIRE: 13 19:06:11 -641.488930* 0.0243 FIRE: 14 19:06:11 -641.494421* 0.0213 FIRE: 15 19:06:11 -641.497603* 0.0193 FIRE: 16 19:06:11 -641.498146* 0.0206 FIRE: 17 19:06:11 -641.498281* 0.0203 FIRE: 18 19:06:11 -641.498544* 0.0196 FIRE: 19 19:06:11 -641.498917* 0.0187 FIRE: 20 19:06:11 -641.499379* 0.0174 FIRE: 21 19:06:12 -641.499902* 0.0159 FIRE: 22 19:06:12 -641.500456* 0.0141 FIRE: 23 19:06:12 -641.501012* 0.0121 FIRE: 24 19:06:12 -641.501592* 0.0097 FIRE: 25 19:06:12 -641.502155* 0.0069 FIRE: 26 19:06:12 -641.502645* 0.0038 FIRE: 27 19:06:12 -641.503006* 0.0042 FIRE: 28 19:06:12 -641.503201* 0.0040 FIRE: 29 19:06:12 -641.503243* 0.0062 FIRE: 30 19:06:12 -641.503254* 0.0061 FIRE: 31 19:06:12 -641.503275* 0.0060 FIRE: 32 19:06:12 -641.503305* 0.0057 FIRE: 33 19:06:12 -641.503343* 0.0053 FIRE: 34 19:06:12 -641.503387* 0.0049 FIRE: 35 19:06:13 -641.503434* 0.0044 FIRE: 36 19:06:13 -641.503483* 0.0038 FIRE: 37 19:06:13 -641.503537* 0.0032 FIRE: 38 19:06:13 -641.503592* 0.0028 FIRE: 39 19:06:13 -641.503645* 0.0022 FIRE: 40 19:06:13 -641.503692* 0.0016 FIRE: 41 19:06:13 -641.503729* 0.0014 FIRE: 42 19:06:13 -641.503757* 0.0016 FIRE: 43 19:06:13 -641.503779* 0.0021 FIRE: 44 19:06:13 -641.503802* 0.0024 FIRE: 45 19:06:13 -641.503830* 0.0023 FIRE: 46 19:06:13 -641.503863* 0.0019 FIRE: 47 19:06:13 -641.503891* 0.0011 FIRE: 48 19:06:13 -641.503902* 0.0007 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.844479 Iterations: 375 Function evaluations: 678 Current VFE: 0.8444791057513612 Energy of Supercell: -643.286194463523 Unrelaxed Cell Volume: 45483.055261649184 Current Relaxed Cell Volume: 45474.20488226218 Current Relaxation Volume: 8.850379387004068 Current Cell: [[ 3.56934370e+01 0.00000000e+00 0.00000000e+00] [-5.80953085e-07 3.56934376e+01 0.00000000e+00] [-5.38825890e-08 -1.42711297e-07 3.56934369e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:07:03 -641.503980* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.844479 Iterations: 114 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:07:23 -641.503980* 0.0006 FIRE: 1 19:07:23 -641.503981* 0.0006 FIRE: 2 19:07:23 -641.503982* 0.0006 FIRE: 3 19:07:23 -641.503983* 0.0006 FIRE: 4 19:07:23 -641.503984* 0.0005 FIRE: 5 19:07:23 -641.503986* 0.0005 FIRE: 6 19:07:23 -641.503988* 0.0005 FIRE: 7 19:07:23 -641.503990* 0.0005 FIRE: 8 19:07:23 -641.503992* 0.0004 FIRE: 9 19:07:23 -641.503994* 0.0004 FIRE: 10 19:07:23 -641.503996* 0.0003 FIRE: 11 19:07:23 -641.503998* 0.0003 FIRE: 12 19:07:24 -641.503999* 0.0003 FIRE: 13 19:07:24 -641.504000* 0.0003 FIRE: 14 19:07:24 -641.504000* 0.0002 FIRE: 15 19:07:24 -641.504000* 0.0002 FIRE: 16 19:07:24 -641.504000* 0.0002 FIRE: 17 19:07:24 -641.504001* 0.0002 FIRE: 18 19:07:24 -641.504001* 0.0002 FIRE: 19 19:07:24 -641.504001* 0.0002 FIRE: 20 19:07:24 -641.504001* 0.0002 Optimization terminated successfully. Current function value: 0.844458 Iterations: 187 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.8444583677248829 Vacancy Formation Energy (unrelaxed): 0.9377349773521928 Unrelaxed Cell Volume: 45483.055261649184 Relaxed Cell Volume: 45474.20488226218 Relaxation Volume: 8.850379387004068 Relaxed Cell Vector: [35.69344872990425, -5.966261456621866e-07, 35.69344853444565, -5.3162018448380956e-08, -1.468989732640995e-07, 35.693448721509355] Unrelaxed Cell Vector: [35.69575263559819, 0.0, 35.69575263559819, 0.0, 0.0, 35.69575263559819] Relaxed Cell: [[ 3.56934487e+01 0.00000000e+00 0.00000000e+00] [-5.96626146e-07 3.56934485e+01 0.00000000e+00] [-5.31620184e-08 -1.46898973e-07 3.56934487e+01]] Unrelaxed Cell: [[35.69575264 0. 0. ] [ 0. 35.69575264 0. ] [ 0. 0. 35.69575264]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.9377349773519654, 0.9377349773520223, 0.9377349773521928] Formation Energy By Size: [0.8449877235370593, 0.8445870320340418, 0.8444583677248829] Relaxation Volume By Size: [8.710203017843014, 8.860395577390591, 8.850379387004068] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.93773498 0.93773498] Fitting Results: (array([ 9.37734977e-01, -1.69104128e-11]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.84498772 0.84458703] Fitting Results: (array([0.84403663, 0.11888649]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [8.71020302 8.86039558] Fitting Results: (array([ 9.06670404, -44.56262756]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.93773498 0.93773498] Fitting Results: (array([ 9.37734977e-01, -9.95632161e-11]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.84458703 0.84445837] Fitting Results: (array([0.84423954, 0.07505891]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [8.86039558 8.85037939] Fitting Results: (array([8.83334398, 5.84314577]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.93773498 0.93773498 0.93773498] Fitting Results: (array([ 9.37734977e-01, -4.08459206e-11]), array([5.67435612e-27]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.84498772 0.84458703 0.84445837] Fitting Results: (array([0.84412759, 0.10616492]), array([1.59687808e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [8.71020302 8.86039558 8.85037939] Fitting Results: (array([ 8.96208929, -29.93164654]), array([0.00211221]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.93773498 0.93773498 0.93773498] Fitting Results: (array([ 9.37734977e-01, -5.42580585e-10, 2.13890182e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.84498772 0.84458703 0.84445837] Fitting Results: (array([ 0.84445226, -0.16000053, 1.13466703]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [8.71020302 8.86039558 8.85037939] Fitting Results: (array([ 8.5886923 , 276.18324954, -1304.9720484 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.93773498 0.93773498 0.93773498] Fitting Results: (array([ 9.37734977e-01, -3.01611656e-10, 5.01413427e-09]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.84498772 0.84458703 0.84445837] Fitting Results: (array([ 0.84439389, -0.03216882, 2.65995044]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [8.71020302 8.86039558 8.85037939] Fitting Results: (array([ 8.65582394, 129.16494685, -3059.18906556]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.93773498 0.93773498 0.93773498] Fitting Results: (array([ 9.37734977e-01, -2.22079713e-10, 1.62486604e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.84498772 0.84458703 0.84445837] Fitting Results: (array([0.84435588, 0.01002212, 8.61975948]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [8.71020302 8.86039558 8.85037939] Fitting Results: (array([ 8.69953660e+00, 8.06414683e+01, -9.91352079e+03]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.9377349773521005, 0.937734977352483], [0.9377349773522722], [0.9377349773528838], [0.9377349773527738], [0.9377349773527026]] Formation Energy Fits By Size: [[0.8440366316178094, 0.8442395370888331], [0.8441275936477728], [0.8444522605665191], [0.8443938899183389], [0.8443558819690077]] Relaxation Volume Fits By Size: [[9.066704038307593, 8.833343976582892], [8.962089289283023], [8.588692298968294], [8.65582394403215], [8.699536601740757]] [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" 0.937734977352483 "source-unit" "eV" "source-std-uncert-value" 2.073802647828416e-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" [ "bcc" ] } "host-a" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-b" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-c" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.9377349773520937 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "K" ] } } { "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" 0.8442395370888331 "source-unit" "eV" "source-std-uncert-value" 0.00021373194356723632 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-b" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-c" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.9377349773520937 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "K" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.833343976582892 "source-unit" "angstrom^3" "source-std-uncert-value" 0.24855380661897974 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-b" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-c" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } } ]