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: Fe bcc EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002 [2.8665045946836467] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.33252297 0. 0. ] [ 0. 14.33252297 0. ] [ 0. 0. 14.33252297]] Unrelaxed Cell Vector: [14.332522973418234, 0.0, 14.332522973418234, 0.0, 0.0, 14.332522973418234] Unrelaxed Cell Energy: -3470.9036253334702 Energy of Unrelaxed Cell With Vacancy: -3470.9036253334702 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:41 -3454.961311* 0.3003 FIRE: 1 15:57:41 -3454.972717* 0.2790 FIRE: 2 15:57:41 -3454.992776* 0.2381 FIRE: 3 15:57:41 -3455.016841* 0.1924 FIRE: 4 15:57:41 -3455.039781* 0.1408 FIRE: 5 15:57:41 -3455.057463* 0.0839 FIRE: 6 15:57:41 -3455.067767* 0.0695 FIRE: 7 15:57:41 -3455.070820* 0.0644 FIRE: 8 15:57:41 -3455.071035* 0.0625 FIRE: 9 15:57:41 -3455.071445* 0.0588 FIRE: 10 15:57:41 -3455.072010* 0.0534 FIRE: 11 15:57:41 -3455.072676* 0.0466 FIRE: 12 15:57:41 -3455.073383* 0.0384 FIRE: 13 15:57:41 -3455.074071* 0.0306 FIRE: 14 15:57:41 -3455.074683* 0.0242 FIRE: 15 15:57:41 -3455.075225* 0.0168 FIRE: 16 15:57:41 -3455.075629* 0.0126 FIRE: 17 15:57:41 -3455.075849* 0.0118 FIRE: 18 15:57:41 -3455.075893* 0.0193 FIRE: 19 15:57:41 -3455.075905* 0.0190 FIRE: 20 15:57:41 -3455.075928* 0.0183 FIRE: 21 15:57:41 -3455.075960* 0.0174 FIRE: 22 15:57:41 -3455.075999* 0.0161 FIRE: 23 15:57:41 -3455.076044* 0.0146 FIRE: 24 15:57:41 -3455.076092* 0.0128 FIRE: 25 15:57:41 -3455.076140* 0.0108 FIRE: 26 15:57:41 -3455.076189* 0.0085 FIRE: 27 15:57:41 -3455.076237* 0.0069 FIRE: 28 15:57:41 -3455.076278* 0.0057 FIRE: 29 15:57:41 -3455.076308* 0.0043 FIRE: 30 15:57:41 -3455.076324* 0.0055 FIRE: 31 15:57:41 -3455.076331* 0.0066 FIRE: 32 15:57:41 -3455.076332* 0.0065 FIRE: 33 15:57:41 -3455.076334* 0.0064 FIRE: 34 15:57:41 -3455.076337* 0.0062 FIRE: 35 15:57:41 -3455.076342* 0.0060 FIRE: 36 15:57:41 -3455.076346* 0.0057 FIRE: 37 15:57:41 -3455.076352* 0.0053 FIRE: 38 15:57:41 -3455.076357* 0.0049 FIRE: 39 15:57:41 -3455.076363* 0.0044 FIRE: 40 15:57:41 -3455.076369* 0.0039 FIRE: 41 15:57:41 -3455.076375* 0.0032 FIRE: 42 15:57:41 -3455.076381* 0.0024 FIRE: 43 15:57:41 -3455.076385* 0.0016 FIRE: 44 15:57:41 -3455.076388* 0.0018 FIRE: 45 15:57:41 -3455.076391* 0.0024 FIRE: 46 15:57:41 -3455.076393* 0.0026 FIRE: 47 15:57:41 -3455.076396* 0.0025 FIRE: 48 15:57:41 -3455.076399* 0.0020 FIRE: 49 15:57:41 -3455.076401* 0.0013 FIRE: 50 15:57:41 -3455.076401* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943109 Iterations: 327 Function evaluations: 614 Current VFE: 1.9431088845476552 Energy of Supercell: -3470.9036253334702 Unrelaxed Cell Volume: 2944.2042801128755 Current Relaxed Cell Volume: 2942.549662187196 Current Relaxation Volume: 1.6546179256793039 Current Cell: [[1.43298387e+01 0.00000000e+00 0.00000000e+00] [5.20582409e-05 1.43298337e+01 0.00000000e+00] [8.12908653e-06 1.73458895e-07 1.43298402e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:43 -3455.076902* 0.0015 FIRE: 1 15:57:43 -3455.076903* 0.0013 FIRE: 2 15:57:43 -3455.076903* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943107 Iterations: 180 Function evaluations: 378 Current VFE: 1.94310733389284 Energy of Supercell: -3470.9036253334702 Unrelaxed Cell Volume: 2944.2042801128755 Current Relaxed Cell Volume: 2942.5482641741755 Current Relaxation Volume: 1.6560159386999658 Current Cell: [[1.43298353e+01 0.00000000e+00 0.00000000e+00] [1.43246089e-07 1.43298348e+01 0.00000000e+00] [1.03208323e-05 2.66491511e-07 1.43298357e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:44 -3455.076903* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943107 Iterations: 156 Function evaluations: 348 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:45 -3455.076903* 0.0010 FIRE: 1 15:57:45 -3455.076904* 0.0009 FIRE: 2 15:57:45 -3455.076904* 0.0007 FIRE: 3 15:57:45 -3455.076905* 0.0004 FIRE: 4 15:57:45 -3455.076905* 0.0002 FIRE: 5 15:57:45 -3455.076905* 0.0004 FIRE: 6 15:57:45 -3455.076905* 0.0004 FIRE: 7 15:57:45 -3455.076905* 0.0003 FIRE: 8 15:57:45 -3455.076905* 0.0003 FIRE: 9 15:57:45 -3455.076905* 0.0003 FIRE: 10 15:57:45 -3455.076905* 0.0002 FIRE: 11 15:57:45 -3455.076905* 0.0002 FIRE: 12 15:57:45 -3455.076905* 0.0001 FIRE: 13 15:57:45 -3455.076905* 0.0001 FIRE: 14 15:57:45 -3455.076905* 0.0001 FIRE: 15 15:57:45 -3455.076905* 0.0001 FIRE: 16 15:57:45 -3455.076905* 0.0001 FIRE: 17 15:57:45 -3455.076905* 0.0001 FIRE: 18 15:57:45 -3455.076905* 0.0001 FIRE: 19 15:57:45 -3455.076905* 0.0001 FIRE: 20 15:57:45 -3455.076905* 0.0001 Optimization terminated successfully. Current function value: 1.943106 Iterations: 226 Function evaluations: 497 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.9431058562795442 Vacancy Formation Energy (unrelaxed): 2.058699749120933 Unrelaxed Cell Volume: 2944.2042801128755 Relaxed Cell Volume: 2942.5482641741755 Relaxation Volume: 1.6560159386999658 Relaxed Cell Vector: [14.32983482460854, 1.9101619667962053e-07, 14.329830262308644, 1.5441614232413416e-06, 4.298887822043942e-07, 14.329833732792792] Unrelaxed Cell Vector: [14.332522973418234, 0.0, 14.332522973418234, 0.0, 0.0, 14.332522973418234] Relaxed Cell: [[1.43298348e+01 0.00000000e+00 0.00000000e+00] [1.91016197e-07 1.43298303e+01 0.00000000e+00] [1.54416142e-06 4.29888782e-07 1.43298337e+01]] Unrelaxed Cell: [[14.33252297 0. 0. ] [ 0. 14.33252297 0. ] [ 0. 0. 14.33252297]] Supercell Size: 6 Unrelaxed Cell: [[17.19902757 0. 0. ] [ 0. 17.19902757 0. ] [ 0. 0. 17.19902757]] Unrelaxed Cell Vector: [17.19902756810188, 0.0, 17.19902756810188, 0.0, 0.0, 17.19902756810188] Unrelaxed Cell Energy: -5997.721464576567 Energy of Unrelaxed Cell With Vacancy: -5997.721464576567 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:46 -5981.779150* 0.3003 FIRE: 1 15:57:46 -5981.790556* 0.2790 FIRE: 2 15:57:46 -5981.810615* 0.2381 FIRE: 3 15:57:46 -5981.834680* 0.1924 FIRE: 4 15:57:46 -5981.857621* 0.1408 FIRE: 5 15:57:46 -5981.875305* 0.0839 FIRE: 6 15:57:46 -5981.885617* 0.0695 FIRE: 7 15:57:46 -5981.888680* 0.0643 FIRE: 8 15:57:46 -5981.888894* 0.0625 FIRE: 9 15:57:46 -5981.889303* 0.0588 FIRE: 10 15:57:46 -5981.889867* 0.0534 FIRE: 11 15:57:46 -5981.890532* 0.0465 FIRE: 12 15:57:46 -5981.891238* 0.0383 FIRE: 13 15:57:46 -5981.891925* 0.0307 FIRE: 14 15:57:46 -5981.892539* 0.0243 FIRE: 15 15:57:46 -5981.893084* 0.0169 FIRE: 16 15:57:46 -5981.893498* 0.0131 FIRE: 17 15:57:46 -5981.893739* 0.0118 FIRE: 18 15:57:46 -5981.893820* 0.0193 FIRE: 19 15:57:46 -5981.893833* 0.0190 FIRE: 20 15:57:46 -5981.893858* 0.0183 FIRE: 21 15:57:46 -5981.893894* 0.0173 FIRE: 22 15:57:46 -5981.893939* 0.0160 FIRE: 23 15:57:46 -5981.893990* 0.0145 FIRE: 24 15:57:46 -5981.894044* 0.0127 FIRE: 25 15:57:46 -5981.894100* 0.0107 FIRE: 26 15:57:46 -5981.894159* 0.0084 FIRE: 27 15:57:46 -5981.894218* 0.0070 FIRE: 28 15:57:46 -5981.894273* 0.0059 FIRE: 29 15:57:46 -5981.894320* 0.0049 FIRE: 30 15:57:46 -5981.894355* 0.0060 FIRE: 31 15:57:46 -5981.894383* 0.0071 FIRE: 32 15:57:46 -5981.894408* 0.0076 FIRE: 33 15:57:46 -5981.894435* 0.0074 FIRE: 34 15:57:46 -5981.894466* 0.0063 FIRE: 35 15:57:46 -5981.894495* 0.0041 FIRE: 36 15:57:46 -5981.894510* 0.0047 FIRE: 37 15:57:46 -5981.894511* 0.0046 FIRE: 38 15:57:46 -5981.894514* 0.0043 FIRE: 39 15:57:46 -5981.894518* 0.0038 FIRE: 40 15:57:46 -5981.894522* 0.0033 FIRE: 41 15:57:46 -5981.894526* 0.0027 FIRE: 42 15:57:46 -5981.894530* 0.0020 FIRE: 43 15:57:46 -5981.894533* 0.0013 FIRE: 44 15:57:46 -5981.894536* 0.0011 FIRE: 45 15:57:46 -5981.894537* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943022 Iterations: 315 Function evaluations: 582 Current VFE: 1.9430222374821824 Energy of Supercell: -5997.721464576567 Unrelaxed Cell Volume: 5087.584996035043 Current Relaxed Cell Volume: 5085.929377157776 Current Relaxation Volume: 1.6556188772674432 Current Cell: [[1.71971651e+01 0.00000000e+00 0.00000000e+00] [2.26514836e-05 1.71971618e+01 0.00000000e+00] [3.59083926e-05 1.67352355e-05 1.71971583e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:48 -5981.894828* 0.0012 FIRE: 1 15:57:48 -5981.894828* 0.0010 FIRE: 2 15:57:48 -5981.894829* 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943021 Iterations: 218 Function evaluations: 430 Current VFE: 1.9430212434408531 Energy of Supercell: -5997.721464576567 Unrelaxed Cell Volume: 5087.584996035043 Current Relaxed Cell Volume: 5085.929215013412 Current Relaxation Volume: 1.6557810216309008 Current Cell: [[ 1.71971610e+01 0.00000000e+00 0.00000000e+00] [-1.87831155e-06 1.71971621e+01 0.00000000e+00] [ 1.37253002e-06 2.76506969e-06 1.71971615e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:50 -5981.894829* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943021 Iterations: 115 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:51 -5981.894829* 0.0007 FIRE: 1 15:57:51 -5981.894829* 0.0006 FIRE: 2 15:57:51 -5981.894829* 0.0004 FIRE: 3 15:57:51 -5981.894830* 0.0003 FIRE: 4 15:57:51 -5981.894830* 0.0004 FIRE: 5 15:57:51 -5981.894830* 0.0005 FIRE: 6 15:57:51 -5981.894830* 0.0004 FIRE: 7 15:57:51 -5981.894831* 0.0003 FIRE: 8 15:57:51 -5981.894831* 0.0002 FIRE: 9 15:57:51 -5981.894831* 0.0002 FIRE: 10 15:57:51 -5981.894831* 0.0002 FIRE: 11 15:57:51 -5981.894831* 0.0001 FIRE: 12 15:57:51 -5981.894831* 0.0001 FIRE: 13 15:57:51 -5981.894831* 0.0001 FIRE: 14 15:57:51 -5981.894831* 0.0001 FIRE: 15 15:57:51 -5981.894831* 0.0001 FIRE: 16 15:57:51 -5981.894831* 0.0001 FIRE: 17 15:57:51 -5981.894831* 0.0000 FIRE: 18 15:57:51 -5981.894831* 0.0001 FIRE: 19 15:57:51 -5981.894831* 0.0000 FIRE: 20 15:57:51 -5981.894831* 0.0000 Optimization terminated successfully. Current function value: 1.943019 Iterations: 183 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.9430192123818415 Vacancy Formation Energy (unrelaxed): 2.0586997491200236 Unrelaxed Cell Volume: 5087.584996035043 Relaxed Cell Volume: 5085.929215013412 Relaxation Volume: 1.6557810216309008 Relaxed Cell Vector: [17.19716101236529, -1.8723121314921095e-06, 17.19716132435309, 1.3993343076521668e-06, 2.846476136114483e-06, 17.197160413571677] Unrelaxed Cell Vector: [17.19902756810188, 0.0, 17.19902756810188, 0.0, 0.0, 17.19902756810188] Relaxed Cell: [[ 1.71971610e+01 0.00000000e+00 0.00000000e+00] [-1.87231213e-06 1.71971613e+01 0.00000000e+00] [ 1.39933431e-06 2.84647614e-06 1.71971604e+01]] Unrelaxed Cell: [[17.19902757 0. 0. ] [ 0. 17.19902757 0. ] [ 0. 0. 17.19902757]] Supercell Size: 7 Unrelaxed Cell: [[20.06553216 0. 0. ] [ 0. 20.06553216 0. ] [ 0. 0. 20.06553216]] Unrelaxed Cell Vector: [20.065532162785527, 0.0, 20.065532162785527, 0.0, 0.0, 20.065532162785527] Unrelaxed Cell Energy: -9524.159547914149 Energy of Unrelaxed Cell With Vacancy: -9524.159547914149 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:53 -9508.217234* 0.3003 FIRE: 1 15:57:53 -9508.228639* 0.2790 FIRE: 2 15:57:53 -9508.248699* 0.2381 FIRE: 3 15:57:53 -9508.272763* 0.1924 FIRE: 4 15:57:53 -9508.295705* 0.1408 FIRE: 5 15:57:53 -9508.313389* 0.0839 FIRE: 6 15:57:53 -9508.323700* 0.0695 FIRE: 7 15:57:53 -9508.326764* 0.0643 FIRE: 8 15:57:53 -9508.326979* 0.0625 FIRE: 9 15:57:53 -9508.327388* 0.0588 FIRE: 10 15:57:53 -9508.327951* 0.0534 FIRE: 11 15:57:53 -9508.328617* 0.0465 FIRE: 12 15:57:53 -9508.329323* 0.0383 FIRE: 13 15:57:53 -9508.330010* 0.0307 FIRE: 14 15:57:53 -9508.330623* 0.0243 FIRE: 15 15:57:53 -9508.331169* 0.0169 FIRE: 16 15:57:53 -9508.331582* 0.0131 FIRE: 17 15:57:53 -9508.331823* 0.0118 FIRE: 18 15:57:53 -9508.331907* 0.0193 FIRE: 19 15:57:53 -9508.331920* 0.0190 FIRE: 20 15:57:53 -9508.331945* 0.0183 FIRE: 21 15:57:53 -9508.331982* 0.0173 FIRE: 22 15:57:53 -9508.332027* 0.0161 FIRE: 23 15:57:53 -9508.332079* 0.0145 FIRE: 24 15:57:53 -9508.332135* 0.0127 FIRE: 25 15:57:53 -9508.332191* 0.0107 FIRE: 26 15:57:53 -9508.332252* 0.0084 FIRE: 27 15:57:53 -9508.332314* 0.0070 FIRE: 28 15:57:53 -9508.332372* 0.0059 FIRE: 29 15:57:53 -9508.332423* 0.0048 FIRE: 30 15:57:53 -9508.332465* 0.0060 FIRE: 31 15:57:53 -9508.332501* 0.0071 FIRE: 32 15:57:53 -9508.332535* 0.0077 FIRE: 33 15:57:53 -9508.332575* 0.0075 FIRE: 34 15:57:53 -9508.332620* 0.0064 FIRE: 35 15:57:53 -9508.332665* 0.0042 FIRE: 36 15:57:53 -9508.332696* 0.0044 FIRE: 37 15:57:53 -9508.332702* 0.0040 FIRE: 38 15:57:53 -9508.332704* 0.0038 FIRE: 39 15:57:53 -9508.332707* 0.0035 FIRE: 40 15:57:53 -9508.332711* 0.0030 FIRE: 41 15:57:53 -9508.332715* 0.0024 FIRE: 42 15:57:53 -9508.332719* 0.0018 FIRE: 43 15:57:53 -9508.332722* 0.0011 FIRE: 44 15:57:53 -9508.332724* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943026 Iterations: 343 Function evaluations: 631 Current VFE: 1.9430257931726373 Energy of Supercell: -9524.159547914149 Unrelaxed Cell Volume: 8078.896544629738 Current Relaxed Cell Volume: 8077.238451502107 Current Relaxation Volume: 1.6580931276312185 Current Cell: [[ 2.00641599e+01 0.00000000e+00 0.00000000e+00] [-1.54576436e-07 2.00641597e+01 0.00000000e+00] [-1.26772039e-06 -1.33908413e-06 2.00641585e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:58 -9508.332908* 0.0013 FIRE: 1 15:57:58 -9508.332908* 0.0011 FIRE: 2 15:57:58 -9508.332909* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943024 Iterations: 133 Function evaluations: 311 Current VFE: 1.9430242696453206 Energy of Supercell: -9524.159547914149 Unrelaxed Cell Volume: 8078.896544629738 Current Relaxed Cell Volume: 8077.2384505622085 Current Relaxation Volume: 1.6580940675294187 Current Cell: [[ 2.00641599e+01 0.00000000e+00 0.00000000e+00] [-1.54582820e-07 2.00641597e+01 0.00000000e+00] [-1.26819887e-06 -1.37254125e-06 2.00641585e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:00 -9508.332909* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943024 Iterations: 106 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:01 -9508.332909* 0.0009 FIRE: 1 15:58:01 -9508.332910* 0.0008 FIRE: 2 15:58:01 -9508.332910* 0.0006 FIRE: 3 15:58:01 -9508.332911* 0.0006 FIRE: 4 15:58:01 -9508.332912* 0.0005 FIRE: 5 15:58:01 -9508.332913* 0.0005 FIRE: 6 15:58:01 -9508.332914* 0.0004 FIRE: 7 15:58:01 -9508.332915* 0.0002 FIRE: 8 15:58:01 -9508.332915* 0.0001 FIRE: 9 15:58:01 -9508.332915* 0.0002 FIRE: 10 15:58:01 -9508.332915* 0.0002 FIRE: 11 15:58:01 -9508.332915* 0.0002 FIRE: 12 15:58:01 -9508.332915* 0.0001 FIRE: 13 15:58:01 -9508.332915* 0.0001 FIRE: 14 15:58:01 -9508.332915* 0.0001 FIRE: 15 15:58:01 -9508.332915* 0.0001 FIRE: 16 15:58:01 -9508.332915* 0.0001 FIRE: 17 15:58:01 -9508.332915* 0.0001 FIRE: 18 15:58:01 -9508.332915* 0.0001 FIRE: 19 15:58:01 -9508.332915* 0.0001 FIRE: 20 15:58:01 -9508.332915* 0.0001 Optimization terminated successfully. Current function value: 1.943018 Iterations: 192 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.9430179891332955 Vacancy Formation Energy (unrelaxed): 2.0586997491082 Unrelaxed Cell Volume: 8078.896544629738 Relaxed Cell Volume: 8077.2384505622085 Relaxation Volume: 1.6580940675294187 Relaxed Cell Vector: [20.0641609305315, -1.5644364207393575e-07, 20.06416101221727, -1.2623013465959345e-06, -1.3879623170208598e-06, 20.064160056284464] Unrelaxed Cell Vector: [20.065532162785527, 0.0, 20.065532162785527, 0.0, 0.0, 20.065532162785527] Relaxed Cell: [[ 2.00641609e+01 0.00000000e+00 0.00000000e+00] [-1.56443642e-07 2.00641610e+01 0.00000000e+00] [-1.26230135e-06 -1.38796232e-06 2.00641601e+01]] Unrelaxed Cell: [[20.06553216 0. 0. ] [ 0. 20.06553216 0. ] [ 0. 0. 20.06553216]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.058699749120933, 2.0586997491200236, 2.0586997491082] Formation Energy By Size: [1.9431058562795442, 1.9430192123818415, 1.9430179891332955] Relaxation Volume By Size: [1.6560159386999658, 1.6557810216309008, 1.6580940675294187] [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: [2.05869975 2.05869975] Fitting Results: (array([2.05869975e+00, 2.69821254e-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: [1.94310586 1.94301921] Fitting Results: (array([1.9429002 , 0.02570753]), 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: [1.65601594 1.65578102] Fitting Results: (array([1.65545833, 0.06970067]), 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: [2.05869975 2.05869975] Fitting Results: (array([2.05869975e+00, 6.89743194e-09]), 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: [1.94301921 1.94301799] Fitting Results: (array([1.94301591e+00, 7.13606601e-04]), 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: [1.65578102 1.65809407] Fitting Results: (array([ 1.66202807, -1.34936177]), 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: [2.05869975 2.05869975 2.05869975] Fitting Results: (array([2.05869975e+00, 2.19358339e-09]), array([3.65166109e-23]), 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: [1.94310586 1.94301921 1.94301799] Fitting Results: (array([1.94295207, 0.01845269]), array([5.19332635e-10]), 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: [1.65601594 1.65578102 1.65809407] Fitting Results: (array([ 1.65840353, -0.34220206]), array([1.67409366e-06]), 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: [2.05869975 2.05869975 2.05869975] Fitting Results: (array([ 2.05869975e+00, 4.24431346e-08, -1.71584395e-07]), 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: [1.94310586 1.94301921 1.94301799] Fitting Results: (array([ 1.94313722, -0.13333572, 0.64707611]), 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: [1.65601594 1.65578102 1.65809407] Fitting Results: (array([ 1.66891569, -8.96018611, 36.73858553]), 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: [2.05869975 2.05869975 2.05869975] Fitting Results: (array([ 2.05869975e+00, 2.31124167e-08, -4.02237815e-07]), 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: [1.94310586 1.94301921 1.94301799] Fitting Results: (array([ 1.94310393, -0.06043605, 1.5169123 ]), 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: [1.65601594 1.65578102 1.65809407] Fitting Results: (array([ 1.66702575, -4.82121279, 86.12466396]), 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: [2.05869975 2.05869975 2.05869975] Fitting Results: (array([ 2.05869975e+00, 1.67323017e-08, -1.30348039e-06]), 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: [1.94310586 1.94301921 1.94301799] Fitting Results: (array([ 1.94308226, -0.03637547, 4.9156627 ]), 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: [1.65601594 1.65578102 1.65809407] Fitting Results: (array([ 1.66579512, -3.45514217, 279.09312834]), 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: [[2.058699749118775, 2.058699749088091], [2.058699749105019], [2.0586997490559225], [2.0586997490647496], [2.058699749070498]] Formation Energy Fits By Size: [[1.9429001960388437, 1.9430159086475793], [1.942952069720366], [1.9431372202535122], [1.943103932733267], [1.9430822576204791]] Relaxation Volume Fits By Size: [[1.655458333349218, 1.6620280668528824], [1.6584035289262362], [1.6689156906873674], [1.6670257485332882], [1.6657951158802127]] [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" 2.058699749088091 "source-unit" "eV" "source-std-uncert-value" 6.280512025196531e-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" 2.8665045946836467 "source-unit" "angstrom" } "host-b" { "source-value" 2.8665045946836467 "source-unit" "angstrom" } "host-c" { "source-value" 2.8665045946836467 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 13.8836145013347 "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" 2.8665045946836467 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8665045946836467 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8665045946836467 "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" [ "Fe" ] } } { "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" 1.9430159086475793 "source-unit" "eV" "source-std-uncert-value" 0.00012147407363429488 } "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" 2.8665045946836467 "source-unit" "angstrom" } "host-b" { "source-value" 2.8665045946836467 "source-unit" "angstrom" } "host-c" { "source-value" 2.8665045946836467 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 13.8836145013347 "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" 2.8665045946836467 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8665045946836467 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8665045946836467 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.6620280668528824 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007072982880055052 } "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" 2.8665045946836467 "source-unit" "angstrom" } "host-b" { "source-value" 2.8665045946836467 "source-unit" "angstrom" } "host-c" { "source-value" 2.8665045946836467 "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" [ "Fe" ] } } ] Potential info: proved magnetic potential with 5th order knot functions