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: V bcc EAM_MagneticCubic_DerletNguyenDudarev_2007_V__MO_683890323730_002 [3.0398999601602563] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.1994998 0. 0. ] [ 0. 15.1994998 0. ] [ 0. 0. 15.1994998]] Unrelaxed Cell Vector: [15.19949980080128, 0.0, 15.19949980080128, 0.0, 0.0, 15.19949980080128] Unrelaxed Cell Energy: -1327.5000153301285 Energy of Unrelaxed Cell With Vacancy: -1327.5000153301285 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:09 -1319.516091* 0.3291 FIRE: 1 19:09:09 -1319.530324* 0.3198 FIRE: 2 19:09:09 -1319.556958* 0.2947 FIRE: 3 19:09:09 -1319.591437* 0.2426 FIRE: 4 19:09:09 -1319.625677* 0.1712 FIRE: 5 19:09:09 -1319.651576* 0.1040 FIRE: 6 19:09:09 -1319.666185* 0.0881 FIRE: 7 19:09:09 -1319.670825* 0.0659 FIRE: 8 19:09:09 -1319.671106* 0.0642 FIRE: 9 19:09:09 -1319.671638* 0.0609 FIRE: 10 19:09:09 -1319.672368* 0.0560 FIRE: 11 19:09:09 -1319.673219* 0.0498 FIRE: 12 19:09:09 -1319.674106* 0.0423 FIRE: 13 19:09:09 -1319.674942* 0.0339 FIRE: 14 19:09:09 -1319.675650* 0.0248 FIRE: 15 19:09:09 -1319.676217* 0.0153 FIRE: 16 19:09:09 -1319.676556* 0.0135 FIRE: 17 19:09:09 -1319.676636* 0.0202 FIRE: 18 19:09:09 -1319.676646* 0.0198 FIRE: 19 19:09:09 -1319.676666* 0.0190 FIRE: 20 19:09:09 -1319.676694* 0.0179 FIRE: 21 19:09:09 -1319.676729* 0.0164 FIRE: 22 19:09:09 -1319.676770* 0.0146 FIRE: 23 19:09:09 -1319.676814* 0.0125 FIRE: 24 19:09:09 -1319.676858* 0.0102 FIRE: 25 19:09:09 -1319.676906* 0.0078 FIRE: 26 19:09:09 -1319.676955* 0.0070 FIRE: 27 19:09:09 -1319.677000* 0.0060 FIRE: 28 19:09:09 -1319.677036* 0.0048 FIRE: 29 19:09:09 -1319.677060* 0.0068 FIRE: 30 19:09:09 -1319.677072* 0.0096 FIRE: 31 19:09:09 -1319.677077* 0.0112 FIRE: 32 19:09:09 -1319.677078* 0.0110 FIRE: 33 19:09:09 -1319.677081* 0.0107 FIRE: 34 19:09:09 -1319.677085* 0.0102 FIRE: 35 19:09:09 -1319.677090* 0.0096 FIRE: 36 19:09:09 -1319.677095* 0.0088 FIRE: 37 19:09:09 -1319.677101* 0.0079 FIRE: 38 19:09:09 -1319.677107* 0.0068 FIRE: 39 19:09:09 -1319.677114* 0.0056 FIRE: 40 19:09:09 -1319.677120* 0.0042 FIRE: 41 19:09:09 -1319.677126* 0.0026 FIRE: 42 19:09:09 -1319.677131* 0.0019 FIRE: 43 19:09:09 -1319.677133* 0.0015 FIRE: 44 19:09:09 -1319.677134* 0.0028 FIRE: 45 19:09:09 -1319.677134* 0.0027 FIRE: 46 19:09:09 -1319.677134* 0.0027 FIRE: 47 19:09:09 -1319.677135* 0.0025 FIRE: 48 19:09:09 -1319.677135* 0.0024 FIRE: 49 19:09:09 -1319.677136* 0.0022 FIRE: 50 19:09:09 -1319.677136* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.512512 Iterations: 261 Function evaluations: 517 Current VFE: 2.5125119075612474 Energy of Supercell: -1327.5000153301285 Unrelaxed Cell Volume: 3511.461313340349 Current Relaxed Cell Volume: 3509.874832694761 Current Relaxation Volume: 1.5864806455879261 Current Cell: [[1.51972101e+01 0.00000000e+00 0.00000000e+00] [3.37320869e-05 1.51972108e+01 0.00000000e+00] [9.36014123e-06 9.45714376e-05 1.51972103e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:13 -1319.677503* 0.0019 FIRE: 1 19:09:14 -1319.677504* 0.0016 FIRE: 2 19:09:14 -1319.677506* 0.0012 FIRE: 3 19:09:14 -1319.677507* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.512508 Iterations: 231 Function evaluations: 449 Current VFE: 2.5125081864462118 Energy of Supercell: -1327.5000153301285 Unrelaxed Cell Volume: 3511.461313340349 Current Relaxed Cell Volume: 3509.8722727100126 Current Relaxation Volume: 1.5890406303365125 Current Cell: [[1.51972060e+01 0.00000000e+00 0.00000000e+00] [3.17509209e-06 1.51972065e+01 0.00000000e+00] [1.86992093e-05 2.74431223e-06 1.51972077e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:17 -1319.677507* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.512508 Iterations: 162 Function evaluations: 365 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:20 -1319.677507* 0.0008 FIRE: 1 19:09:20 -1319.677507* 0.0008 FIRE: 2 19:09:20 -1319.677508* 0.0006 FIRE: 3 19:09:20 -1319.677508* 0.0004 FIRE: 4 19:09:20 -1319.677508* 0.0003 FIRE: 5 19:09:20 -1319.677509* 0.0003 FIRE: 6 19:09:21 -1319.677509* 0.0004 FIRE: 7 19:09:21 -1319.677509* 0.0004 FIRE: 8 19:09:21 -1319.677509* 0.0003 FIRE: 9 19:09:21 -1319.677509* 0.0003 FIRE: 10 19:09:21 -1319.677509* 0.0003 FIRE: 11 19:09:21 -1319.677509* 0.0003 FIRE: 12 19:09:21 -1319.677509* 0.0002 FIRE: 13 19:09:21 -1319.677509* 0.0002 FIRE: 14 19:09:21 -1319.677509* 0.0001 FIRE: 15 19:09:21 -1319.677509* 0.0001 FIRE: 16 19:09:21 -1319.677509* 0.0000 FIRE: 17 19:09:21 -1319.677509* 0.0001 FIRE: 18 19:09:21 -1319.677509* 0.0001 FIRE: 19 19:09:21 -1319.677509* 0.0001 FIRE: 20 19:09:21 -1319.677509* 0.0001 Optimization terminated successfully. Current function value: 2.512506 Iterations: 202 Function evaluations: 459 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.512506298749031 Vacancy Formation Energy (unrelaxed): 2.6739242913092767 Unrelaxed Cell Volume: 3511.461313340349 Relaxed Cell Volume: 3509.8722727100126 Relaxation Volume: 1.5890406303365125 Relaxed Cell Vector: [15.197207244391606, 4.767428735545372e-06, 15.197207295353724, 1.699221962137067e-07, 3.2427941077784754e-06, 15.197207319000048] Unrelaxed Cell Vector: [15.19949980080128, 0.0, 15.19949980080128, 0.0, 0.0, 15.19949980080128] Relaxed Cell: [[1.51972072e+01 0.00000000e+00 0.00000000e+00] [4.76742874e-06 1.51972073e+01 0.00000000e+00] [1.69922196e-07 3.24279411e-06 1.51972073e+01]] Unrelaxed Cell: [[15.1994998 0. 0. ] [ 0. 15.1994998 0. ] [ 0. 0. 15.1994998]] Supercell Size: 6 Unrelaxed Cell: [[18.23939976 0. 0. ] [ 0. 18.23939976 0. ] [ 0. 0. 18.23939976]] Unrelaxed Cell Vector: [18.23939976096154, 0.0, 18.23939976096154, 0.0, 0.0, 18.23939976096154] Unrelaxed Cell Energy: -2293.9200264904607 Energy of Unrelaxed Cell With Vacancy: -2293.9200264904607 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:24 -2285.936102* 0.3291 FIRE: 1 19:09:24 -2285.950335* 0.3198 FIRE: 2 19:09:24 -2285.976969* 0.2947 FIRE: 3 19:09:24 -2286.011450* 0.2426 FIRE: 4 19:09:24 -2286.045700* 0.1712 FIRE: 5 19:09:24 -2286.071643* 0.1042 FIRE: 6 19:09:24 -2286.086430* 0.0964 FIRE: 7 19:09:24 -2286.091650* 0.0853 FIRE: 8 19:09:24 -2286.091977* 0.0834 FIRE: 9 19:09:24 -2286.092598* 0.0794 FIRE: 10 19:09:25 -2286.093455* 0.0736 FIRE: 11 19:09:25 -2286.094466* 0.0661 FIRE: 12 19:09:25 -2286.095536* 0.0568 FIRE: 13 19:09:25 -2286.096567* 0.0462 FIRE: 14 19:09:25 -2286.097470* 0.0344 FIRE: 15 19:09:25 -2286.098238* 0.0206 FIRE: 16 19:09:25 -2286.098755* 0.0142 FIRE: 17 19:09:25 -2286.098965* 0.0180 FIRE: 18 19:09:25 -2286.098977* 0.0178 FIRE: 19 19:09:25 -2286.099001* 0.0173 FIRE: 20 19:09:25 -2286.099035* 0.0167 FIRE: 21 19:09:25 -2286.099079* 0.0159 FIRE: 22 19:09:25 -2286.099131* 0.0149 FIRE: 23 19:09:25 -2286.099188* 0.0138 FIRE: 24 19:09:25 -2286.099249* 0.0125 FIRE: 25 19:09:25 -2286.099318* 0.0109 FIRE: 26 19:09:25 -2286.099393* 0.0091 FIRE: 27 19:09:25 -2286.099471* 0.0071 FIRE: 28 19:09:25 -2286.099547* 0.0060 FIRE: 29 19:09:25 -2286.099617* 0.0074 FIRE: 30 19:09:25 -2286.099678* 0.0093 FIRE: 31 19:09:25 -2286.099730* 0.0104 FIRE: 32 19:09:25 -2286.099777* 0.0104 FIRE: 33 19:09:25 -2286.099821* 0.0090 FIRE: 34 19:09:25 -2286.099860* 0.0063 FIRE: 35 19:09:25 -2286.099884* 0.0040 FIRE: 36 19:09:25 -2286.099875* 0.0040 FIRE: 37 19:09:25 -2286.099876* 0.0039 FIRE: 38 19:09:25 -2286.099878* 0.0038 FIRE: 39 19:09:25 -2286.099882* 0.0035 FIRE: 40 19:09:25 -2286.099886* 0.0032 FIRE: 41 19:09:25 -2286.099890* 0.0029 FIRE: 42 19:09:25 -2286.099895* 0.0024 FIRE: 43 19:09:25 -2286.099899* 0.0020 FIRE: 44 19:09:25 -2286.099904* 0.0015 FIRE: 45 19:09:25 -2286.099909* 0.0012 FIRE: 46 19:09:25 -2286.099913* 0.0013 FIRE: 47 19:09:25 -2286.099916* 0.0012 FIRE: 48 19:09:25 -2286.099918* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.509894 Iterations: 324 Function evaluations: 607 Current VFE: 2.5098942036211156 Energy of Supercell: -2293.9200264904607 Unrelaxed Cell Volume: 6067.805149452117 Current Relaxed Cell Volume: 6066.199230349582 Current Relaxation Volume: 1.6059191025351538 Current Cell: [[ 1.82377906e+01 0.00000000e+00 0.00000000e+00] [ 6.64106060e-06 1.82377907e+01 0.00000000e+00] [ 3.92427461e-06 -5.49082334e-06 1.82377902e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:32 -2286.100132* 0.0018 FIRE: 1 19:09:32 -2286.100133* 0.0016 FIRE: 2 19:09:32 -2286.100134* 0.0013 FIRE: 3 19:09:32 -2286.100135* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.509891 Iterations: 142 Function evaluations: 323 Current VFE: 2.5098913952219846 Energy of Supercell: -2293.9200264904607 Unrelaxed Cell Volume: 6067.805149452117 Current Relaxed Cell Volume: 6066.191886809773 Current Relaxation Volume: 1.6132626423441252 Current Cell: [[ 1.82377834e+01 0.00000000e+00 0.00000000e+00] [ 6.50240067e-06 1.82377828e+01 0.00000000e+00] [ 3.98817540e-06 -5.62846404e-06 1.82377833e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:39 -2286.100135* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.509891 Iterations: 121 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:41 -2286.100135* 0.0009 FIRE: 1 19:09:41 -2286.100135* 0.0008 FIRE: 2 19:09:41 -2286.100136* 0.0007 FIRE: 3 19:09:41 -2286.100136* 0.0005 FIRE: 4 19:09:41 -2286.100136* 0.0003 FIRE: 5 19:09:41 -2286.100137* 0.0003 FIRE: 6 19:09:41 -2286.100137* 0.0004 FIRE: 7 19:09:41 -2286.100137* 0.0003 FIRE: 8 19:09:41 -2286.100137* 0.0002 FIRE: 9 19:09:41 -2286.100137* 0.0002 FIRE: 10 19:09:41 -2286.100137* 0.0002 FIRE: 11 19:09:41 -2286.100137* 0.0002 FIRE: 12 19:09:41 -2286.100137* 0.0002 FIRE: 13 19:09:41 -2286.100137* 0.0001 FIRE: 14 19:09:41 -2286.100137* 0.0001 FIRE: 15 19:09:41 -2286.100137* 0.0001 FIRE: 16 19:09:41 -2286.100137* 0.0001 FIRE: 17 19:09:41 -2286.100137* 0.0001 FIRE: 18 19:09:41 -2286.100137* 0.0001 FIRE: 19 19:09:41 -2286.100137* 0.0001 FIRE: 20 19:09:41 -2286.100137* 0.0001 Optimization terminated successfully. Current function value: 2.509889 Iterations: 181 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.509889093989841 Vacancy Formation Energy (unrelaxed): 2.67392429130814 Unrelaxed Cell Volume: 6067.805149452117 Relaxed Cell Volume: 6066.191886809773 Relaxation Volume: 1.6132626423441252 Relaxed Cell Vector: [18.23777159398588, 6.636482022545103e-06, 18.237772545975176, 3.926616010807055e-06, -5.743541901874005e-06, 18.237771849900774] Unrelaxed Cell Vector: [18.23939976096154, 0.0, 18.23939976096154, 0.0, 0.0, 18.23939976096154] Relaxed Cell: [[ 1.82377716e+01 0.00000000e+00 0.00000000e+00] [ 6.63648202e-06 1.82377725e+01 0.00000000e+00] [ 3.92661601e-06 -5.74354190e-06 1.82377718e+01]] Unrelaxed Cell: [[18.23939976 0. 0. ] [ 0. 18.23939976 0. ] [ 0. 0. 18.23939976]] Supercell Size: 7 Unrelaxed Cell: [[21.27929972 0. 0. ] [ 0. 21.27929972 0. ] [ 0. 0. 21.27929972]] Unrelaxed Cell Vector: [21.279299721121795, 0.0, 21.279299721121795, 0.0, 0.0, 21.279299721121795] Unrelaxed Cell Energy: -3642.6600420658306 Energy of Unrelaxed Cell With Vacancy: -3642.6600420658306 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:45 -3634.676118* 0.3291 FIRE: 1 19:09:45 -3634.690351* 0.3198 FIRE: 2 19:09:45 -3634.716985* 0.2947 FIRE: 3 19:09:45 -3634.751466* 0.2426 FIRE: 4 19:09:45 -3634.785716* 0.1712 FIRE: 5 19:09:45 -3634.811661* 0.1042 FIRE: 6 19:09:45 -3634.826455* 0.0966 FIRE: 7 19:09:45 -3634.831710* 0.0861 FIRE: 8 19:09:45 -3634.832041* 0.0842 FIRE: 9 19:09:45 -3634.832673* 0.0804 FIRE: 10 19:09:45 -3634.833546* 0.0747 FIRE: 11 19:09:45 -3634.834579* 0.0674 FIRE: 12 19:09:45 -3634.835679* 0.0585 FIRE: 13 19:09:45 -3634.836747* 0.0483 FIRE: 14 19:09:45 -3634.837698* 0.0370 FIRE: 15 19:09:45 -3634.838532* 0.0239 FIRE: 16 19:09:45 -3634.839136* 0.0149 FIRE: 17 19:09:45 -3634.839451* 0.0187 FIRE: 18 19:09:45 -3634.839525* 0.0208 FIRE: 19 19:09:45 -3634.839548* 0.0205 FIRE: 20 19:09:45 -3634.839592* 0.0199 FIRE: 21 19:09:45 -3634.839656* 0.0190 FIRE: 22 19:09:45 -3634.839736* 0.0178 FIRE: 23 19:09:45 -3634.839826* 0.0164 FIRE: 24 19:09:45 -3634.839923* 0.0147 FIRE: 25 19:09:45 -3634.840020* 0.0128 FIRE: 26 19:09:45 -3634.840124* 0.0106 FIRE: 27 19:09:45 -3634.840226* 0.0084 FIRE: 28 19:09:45 -3634.840318* 0.0064 FIRE: 29 19:09:45 -3634.840392* 0.0080 FIRE: 30 19:09:45 -3634.840442* 0.0110 FIRE: 31 19:09:45 -3634.840474* 0.0130 FIRE: 32 19:09:45 -3634.840502* 0.0135 FIRE: 33 19:09:45 -3634.840539* 0.0124 FIRE: 34 19:09:45 -3634.840593* 0.0109 FIRE: 35 19:09:45 -3634.840655* 0.0087 FIRE: 36 19:09:45 -3634.840700* 0.0049 FIRE: 37 19:09:45 -3634.840697* 0.0074 FIRE: 38 19:09:45 -3634.840699* 0.0071 FIRE: 39 19:09:45 -3634.840704* 0.0065 FIRE: 40 19:09:45 -3634.840710* 0.0058 FIRE: 41 19:09:45 -3634.840717* 0.0048 FIRE: 42 19:09:45 -3634.840723* 0.0037 FIRE: 43 19:09:45 -3634.840729* 0.0025 FIRE: 44 19:09:45 -3634.840734* 0.0015 FIRE: 45 19:09:45 -3634.840739* 0.0020 FIRE: 46 19:09:45 -3634.840742* 0.0023 FIRE: 47 19:09:45 -3634.840745* 0.0024 FIRE: 48 19:09:45 -3634.840748* 0.0021 FIRE: 49 19:09:45 -3634.840750* 0.0016 FIRE: 50 19:09:45 -3634.840751* 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: 2.509150 Iterations: 470 Function evaluations: 804 Current VFE: 2.509149982980489 Energy of Supercell: -3642.6600420658306 Unrelaxed Cell Volume: 9635.449843805909 Current Relaxed Cell Volume: 9633.796701756717 Current Relaxation Volume: 1.6531420491919562 Current Cell: [[ 2.12780829e+01 0.00000000e+00 0.00000000e+00] [-9.31419865e-07 2.12780830e+01 0.00000000e+00] [ 5.44384516e-07 7.59321024e-07 2.12780822e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:55 -3634.840892* 0.0010 FIRE: 1 19:09:55 -3634.840893* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.509149 Iterations: 123 Function evaluations: 297 Current VFE: 2.5091494453154155 Energy of Supercell: -3642.6600420658306 Unrelaxed Cell Volume: 9635.449843805909 Current Relaxed Cell Volume: 9633.79659533155 Current Relaxation Volume: 1.6532484743584064 Current Cell: [[ 2.12780828e+01 0.00000000e+00 0.00000000e+00] [-9.67778149e-07 2.12780828e+01 0.00000000e+00] [ 5.45241994e-07 7.60510632e-07 2.12780822e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:57 -3634.840893* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.509149 Iterations: 115 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:58 -3634.840893* 0.0009 FIRE: 1 19:09:58 -3634.840893* 0.0008 FIRE: 2 19:09:58 -3634.840894* 0.0006 FIRE: 3 19:09:58 -3634.840894* 0.0004 FIRE: 4 19:09:58 -3634.840895* 0.0002 FIRE: 5 19:09:58 -3634.840895* 0.0003 FIRE: 6 19:09:58 -3634.840895* 0.0003 FIRE: 7 19:09:58 -3634.840895* 0.0003 FIRE: 8 19:09:58 -3634.840895* 0.0002 FIRE: 9 19:09:58 -3634.840895* 0.0002 FIRE: 10 19:09:58 -3634.840895* 0.0002 FIRE: 11 19:09:58 -3634.840895* 0.0001 FIRE: 12 19:09:58 -3634.840895* 0.0001 FIRE: 13 19:09:58 -3634.840895* 0.0001 FIRE: 14 19:09:58 -3634.840895* 0.0001 FIRE: 15 19:09:58 -3634.840895* 0.0001 FIRE: 16 19:09:58 -3634.840895* 0.0001 FIRE: 17 19:09:58 -3634.840895* 0.0001 FIRE: 18 19:09:58 -3634.840895* 0.0001 FIRE: 19 19:09:58 -3634.840895* 0.0001 FIRE: 20 19:09:58 -3634.840895* 0.0001 Optimization terminated successfully. Current function value: 2.509147 Iterations: 194 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.5091465835375857 Vacancy Formation Energy (unrelaxed): 2.67392429130814 Unrelaxed Cell Volume: 9635.449843805909 Relaxed Cell Volume: 9633.79659533155 Relaxation Volume: 1.6532484743584064 Relaxed Cell Vector: [21.27807684578311, -9.86932489444413e-07, 21.278075966639136, 5.60781993916508e-07, 7.632066418900031e-07, 21.278076557299784] Unrelaxed Cell Vector: [21.279299721121795, 0.0, 21.279299721121795, 0.0, 0.0, 21.279299721121795] Relaxed Cell: [[ 2.12780768e+01 0.00000000e+00 0.00000000e+00] [-9.86932489e-07 2.12780760e+01 0.00000000e+00] [ 5.60781994e-07 7.63206642e-07 2.12780766e+01]] Unrelaxed Cell: [[21.27929972 0. 0. ] [ 0. 21.27929972 0. ] [ 0. 0. 21.27929972]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.6739242913092767, 2.67392429130814, 2.67392429130814] Formation Energy By Size: [2.512506298749031, 2.509889093989841, 2.5091465835375857] Relaxation Volume By Size: [1.5890406303365125, 1.6132626423441252, 1.6532484743584064] [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: [2.67392429 2.67392429] Fitting Results: (array([2.67392429e+00, 3.37276566e-10]), 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: [2.5125063 2.50988909] Fitting Results: (array([2.50629403, 0.77653328]), 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: [1.58904063 1.61326264] Fitting Results: (array([ 1.64653464, -7.18675082]), 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: [2.67392429 2.67392429] Fitting Results: (array([2.67392429e+00, 7.60872683e-19]), 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: [2.50988909 2.50914658] Fitting Results: (array([2.50788373, 0.43315838]), 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: [1.61326264 1.65324847] Fitting Results: (array([ 1.72125587, -23.32653797]), 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: [2.67392429 2.67392429 2.67392429] Fitting Results: (array([2.67392429e+00, 2.39400193e-10]), array([9.45871307e-26]), 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: [2.5125063 2.50988909 2.50914658] Fitting Results: (array([2.50700669, 0.67686391]), array([9.80198046e-08]), 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: [1.58904063 1.61326264 1.65324847] Fitting Results: (array([ 1.68003199, -11.87154988]), array([0.00021656]), 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: [2.67392429 2.67392429 2.67392429] Fitting Results: (array([ 2.67392429e+00, -1.80908032e-09, 8.73270082e-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: [2.5125063 2.50988909 2.50914658] Fitting Results: (array([ 2.50955035, -1.40845618, 8.88974845]), 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: [1.58904063 1.61326264 1.65324847] Fitting Results: (array([ 1.79959265, -109.88868048, 417.84838744]), 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: [2.67392429 2.67392429 2.67392429] Fitting Results: (array([ 2.67392429e+00, -8.25253233e-10, 2.04716897e-08]), 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: [2.5125063 2.50988909 2.50914658] Fitting Results: (array([ 2.50909304, -0.40693608, 20.83984964]), 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: [1.58904063 1.61326264 1.65324847] Fitting Results: (array([ 1.77809729, -62.81383257, 979.54375305]), 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: [2.67392429 2.67392429 2.67392429] Fitting Results: (array([ 2.67392429e+00, -5.00540495e-10, 6.63399735e-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: [2.5125063 2.50988909 2.50914658] Fitting Results: (array([ 2.50879526, -0.07638378, 67.53302203]), 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: [1.58904063 1.61326264 1.65324847] Fitting Results: (array([ 1.76410062e+00, -4.72767509e+01, 3.17428153e+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: [[2.673924291306579, 2.67392429130814], [2.673924291307279], [2.6739242913097767], [2.6739242913093277], [2.673924291309036]] Formation Energy Fits By Size: [[2.5062940325074377, 2.5078837311148536], [2.5070066905330246], [2.5095503506226247], [2.5090930355110213], [2.50879525554571]] Relaxation Volume Fits By Size: [[1.646534636860077, 1.7212558736897825], [1.68003198589218], [1.7995926542370537], [1.7780972898953107], [1.764100619578375]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.67392429130814 "source-unit" "eV" "source-std-uncert-value" 2.86177782982169e-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" [ "bcc" ] } "host-a" { "source-value" 3.0398999601602563 "source-unit" "angstrom" } "host-b" { "source-value" 3.0398999601602563 "source-unit" "angstrom" } "host-c" { "source-value" 3.0398999601602563 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.3100000613200535 "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" 3.0398999601602563 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0398999601602563 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.0398999601602563 "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" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.5078837311148536 "source-unit" "eV" "source-std-uncert-value" 0.0016666219647704426 } "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" 3.0398999601602563 "source-unit" "angstrom" } "host-b" { "source-value" 3.0398999601602563 "source-unit" "angstrom" } "host-c" { "source-value" 3.0398999601602563 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.3100000613200535 "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" 3.0398999601602563 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0398999601602563 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.0398999601602563 "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" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.7212558736897825 "source-unit" "angstrom^3" "source-std-uncert-value" 0.07878267546233012 } "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" 3.0398999601602563 "source-unit" "angstrom" } "host-b" { "source-value" 3.0398999601602563 "source-unit" "angstrom" } "host-c" { "source-value" 3.0398999601602563 "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" [ "V" ] } } ] Potential info: V potential Atomic number: 23