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: Al fcc MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 [4.0419338792562485] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.16773552 0. 0. ] [ 0. 16.16773552 0. ] [ 0. 0. 16.16773552]] Unrelaxed Cell Vector: [16.167735517024994, 0.0, 16.167735517024994, 0.0, 0.0, 16.167735517024994] Unrelaxed Cell Energy: -862.7648570457194 Energy of Unrelaxed Cell With Vacancy: -862.7648570457194 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:17 -858.689022* 0.1099 FIRE: 1 16:46:17 -858.692969* 0.1047 FIRE: 2 16:46:17 -858.700162* 0.0947 FIRE: 3 16:46:17 -858.709349* 0.0804 FIRE: 4 16:46:17 -858.719005* 0.0629 FIRE: 5 16:46:17 -858.727642* 0.0435 FIRE: 6 16:46:17 -858.734116* 0.0324 FIRE: 7 16:46:17 -858.737859* 0.0198 FIRE: 8 16:46:17 -858.739005* 0.0321 FIRE: 9 16:46:17 -858.739081* 0.0316 FIRE: 10 16:46:17 -858.739227* 0.0305 FIRE: 11 16:46:17 -858.739435* 0.0290 FIRE: 12 16:46:17 -858.739691* 0.0270 FIRE: 13 16:46:17 -858.739980* 0.0245 FIRE: 14 16:46:17 -858.740284* 0.0217 FIRE: 15 16:46:17 -858.740588* 0.0186 FIRE: 16 16:46:17 -858.740904* 0.0150 FIRE: 17 16:46:17 -858.741211* 0.0108 FIRE: 18 16:46:17 -858.741486* 0.0076 FIRE: 19 16:46:17 -858.741706* 0.0059 FIRE: 20 16:46:17 -858.741868* 0.0083 FIRE: 21 16:46:17 -858.741980* 0.0098 FIRE: 22 16:46:17 -858.742065* 0.0101 FIRE: 23 16:46:17 -858.742134* 0.0090 FIRE: 24 16:46:17 -858.742188* 0.0073 FIRE: 25 16:46:17 -858.742200* 0.0071 FIRE: 26 16:46:17 -858.742222* 0.0069 FIRE: 27 16:46:17 -858.742253* 0.0065 FIRE: 28 16:46:17 -858.742291* 0.0059 FIRE: 29 16:46:17 -858.742331* 0.0053 FIRE: 30 16:46:17 -858.742371* 0.0046 FIRE: 31 16:46:17 -858.742400* 0.0039 FIRE: 32 16:46:17 -858.742420* 0.0088 FIRE: 33 16:46:17 -858.742439* 0.0095 FIRE: 34 16:46:17 -858.742458* 0.0052 FIRE: 35 16:46:17 -858.742460* 0.0031 FIRE: 36 16:46:17 -858.742460* 0.0030 FIRE: 37 16:46:17 -858.742461* 0.0023 FIRE: 38 16:46:17 -858.742462* 0.0015 FIRE: 39 16:46:17 -858.742464* 0.0014 FIRE: 40 16:46:17 -858.742465* 0.0012 FIRE: 41 16:46:17 -858.742466* 0.0013 FIRE: 42 16:46:17 -858.742467* 0.0018 FIRE: 43 16:46:17 -858.742468* 0.0019 FIRE: 44 16:46:17 -858.742469* 0.0015 FIRE: 45 16:46:17 -858.742469* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651127 Iterations: 379 Function evaluations: 679 Current VFE: 0.6511267300131749 Energy of Supercell: -862.7648570457194 Unrelaxed Cell Volume: 4226.176086124369 Current Relaxed Cell Volume: 4222.221705484173 Current Relaxation Volume: 3.9543806401961774 Current Cell: [[ 1.61626911e+01 0.00000000e+00 0.00000000e+00] [ 5.77698108e-05 1.61626912e+01 0.00000000e+00] [-1.75376601e-05 1.74726661e-05 1.61626916e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:20 -858.743555* 0.0325 FIRE: 1 16:46:20 -858.743656* 0.0192 FIRE: 2 16:46:20 -858.743708* 0.0029 FIRE: 3 16:46:20 -858.743708* 0.0025 FIRE: 4 16:46:20 -858.743709* 0.0019 FIRE: 5 16:46:20 -858.743709* 0.0011 FIRE: 6 16:46:20 -858.743710* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.650952 Iterations: 172 Function evaluations: 372 Current VFE: 0.650952086617508 Energy of Supercell: -862.7648570457194 Unrelaxed Cell Volume: 4226.176086124369 Current Relaxed Cell Volume: 4221.687552693931 Current Relaxation Volume: 4.48853343043811 Current Cell: [[ 1.61620095e+01 0.00000000e+00 0.00000000e+00] [ 5.73450253e-05 1.61620097e+01 0.00000000e+00] [-1.79625135e-05 1.79495574e-05 1.61620098e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:21 -858.743730* 0.0043 FIRE: 1 16:46:21 -858.743732* 0.0025 FIRE: 2 16:46:21 -858.743733* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.650948 Iterations: 244 Function evaluations: 479 Current VFE: 0.6509481653997682 Energy of Supercell: -862.7648570457194 Unrelaxed Cell Volume: 4226.176086124369 Current Relaxed Cell Volume: 4221.6097734451405 Current Relaxation Volume: 4.5663126792287585 Current Cell: [[ 1.61619103e+01 0.00000000e+00 0.00000000e+00] [ 8.64468997e-06 1.61619104e+01 0.00000000e+00] [-2.97383863e-05 2.06840908e-05 1.61619105e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:22 -858.743734* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.650948 Iterations: 263 Function evaluations: 497 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:24 -858.743734* 0.0010 FIRE: 1 16:46:24 -858.743734* 0.0009 FIRE: 2 16:46:24 -858.743734* 0.0008 FIRE: 3 16:46:24 -858.743735* 0.0007 FIRE: 4 16:46:24 -858.743736* 0.0006 FIRE: 5 16:46:24 -858.743737* 0.0004 FIRE: 6 16:46:24 -858.743737* 0.0002 FIRE: 7 16:46:24 -858.743737* 0.0002 FIRE: 8 16:46:24 -858.743737* 0.0002 FIRE: 9 16:46:24 -858.743737* 0.0003 FIRE: 10 16:46:24 -858.743737* 0.0003 FIRE: 11 16:46:24 -858.743737* 0.0003 FIRE: 12 16:46:24 -858.743737* 0.0002 FIRE: 13 16:46:24 -858.743738* 0.0002 FIRE: 14 16:46:24 -858.743738* 0.0002 FIRE: 15 16:46:24 -858.743738* 0.0002 FIRE: 16 16:46:24 -858.743738* 0.0001 FIRE: 17 16:46:24 -858.743738* 0.0001 FIRE: 18 16:46:24 -858.743738* 0.0001 FIRE: 19 16:46:24 -858.743738* 0.0000 FIRE: 20 16:46:24 -858.743738* 0.0001 Optimization terminated successfully. Current function value: 0.650944 Iterations: 264 Function evaluations: 553 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6509440755610285 Vacancy Formation Energy (unrelaxed): 0.705659486251534 Unrelaxed Cell Volume: 4226.176086124369 Relaxed Cell Volume: 4221.6097734451405 Relaxation Volume: 4.5663126792287585 Relaxed Cell Vector: [16.161888829261855, 1.5894924830993425e-05, 16.161888366480092, -9.145106134292886e-07, 1.4665595664557094e-05, 16.161888613592303] Unrelaxed Cell Vector: [16.167735517024994, 0.0, 16.167735517024994, 0.0, 0.0, 16.167735517024994] Relaxed Cell: [[ 1.61618888e+01 0.00000000e+00 0.00000000e+00] [ 1.58949248e-05 1.61618884e+01 0.00000000e+00] [-9.14510613e-07 1.46655957e-05 1.61618886e+01]] Unrelaxed Cell: [[16.16773552 0. 0. ] [ 0. 16.16773552 0. ] [ 0. 0. 16.16773552]] Supercell Size: 5 Unrelaxed Cell: [[20.2096694 0. 0. ] [ 0. 20.2096694 0. ] [ 0. 0. 20.2096694]] Unrelaxed Cell Vector: [20.209669396281242, 0.0, 20.209669396281242, 0.0, 0.0, 20.209669396281242] Unrelaxed Cell Energy: -1685.0876114174644 Energy of Unrelaxed Cell With Vacancy: -1685.0876114174644 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:26 -1681.011777* 0.1099 FIRE: 1 16:46:26 -1681.015724* 0.1047 FIRE: 2 16:46:26 -1681.022916* 0.0947 FIRE: 3 16:46:26 -1681.032104* 0.0804 FIRE: 4 16:46:26 -1681.041760* 0.0629 FIRE: 5 16:46:26 -1681.050399* 0.0435 FIRE: 6 16:46:26 -1681.056880* 0.0324 FIRE: 7 16:46:26 -1681.060642* 0.0198 FIRE: 8 16:46:26 -1681.061828* 0.0320 FIRE: 9 16:46:26 -1681.061905* 0.0315 FIRE: 10 16:46:26 -1681.062053* 0.0304 FIRE: 11 16:46:26 -1681.062264* 0.0289 FIRE: 12 16:46:26 -1681.062523* 0.0268 FIRE: 13 16:46:26 -1681.062814* 0.0244 FIRE: 14 16:46:26 -1681.063121* 0.0215 FIRE: 15 16:46:26 -1681.063426* 0.0184 FIRE: 16 16:46:26 -1681.063743* 0.0147 FIRE: 17 16:46:26 -1681.064050* 0.0105 FIRE: 18 16:46:26 -1681.064324* 0.0071 FIRE: 19 16:46:26 -1681.064547* 0.0058 FIRE: 20 16:46:26 -1681.064719* 0.0082 FIRE: 21 16:46:26 -1681.064860* 0.0098 FIRE: 22 16:46:26 -1681.064998* 0.0102 FIRE: 23 16:46:26 -1681.065147* 0.0092 FIRE: 24 16:46:26 -1681.065297* 0.0073 FIRE: 25 16:46:26 -1681.065374* 0.0125 FIRE: 26 16:46:26 -1681.065392* 0.0098 FIRE: 27 16:46:26 -1681.065420* 0.0049 FIRE: 28 16:46:26 -1681.065449* 0.0046 FIRE: 29 16:46:26 -1681.065476* 0.0050 FIRE: 30 16:46:26 -1681.065505* 0.0053 FIRE: 31 16:46:26 -1681.065536* 0.0053 FIRE: 32 16:46:26 -1681.065567* 0.0050 FIRE: 33 16:46:26 -1681.065599* 0.0036 FIRE: 34 16:46:26 -1681.065622* 0.0029 FIRE: 35 16:46:26 -1681.065632* 0.0068 FIRE: 36 16:46:26 -1681.065641* 0.0052 FIRE: 37 16:46:26 -1681.065643* 0.0017 FIRE: 38 16:46:26 -1681.065643* 0.0017 FIRE: 39 16:46:26 -1681.065645* 0.0017 FIRE: 40 16:46:26 -1681.065647* 0.0016 FIRE: 41 16:46:26 -1681.065649* 0.0016 FIRE: 42 16:46:26 -1681.065651* 0.0015 FIRE: 43 16:46:26 -1681.065654* 0.0014 FIRE: 44 16:46:26 -1681.065657* 0.0013 FIRE: 45 16:46:26 -1681.065659* 0.0012 FIRE: 46 16:46:26 -1681.065662* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651175 Iterations: 371 Function evaluations: 692 Current VFE: 0.6511745780196634 Energy of Supercell: -1685.0876114174644 Unrelaxed Cell Volume: 8254.25016821165 Current Relaxed Cell Volume: 8249.98840161466 Current Relaxation Volume: 4.261766596990128 Current Cell: [[2.02061907e+01 0.00000000e+00 0.00000000e+00] [5.81318208e-05 2.02061909e+01 0.00000000e+00] [5.51397255e-05 4.90161722e-05 2.02061903e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:29 -1681.066262* 0.0180 FIRE: 1 16:46:29 -1681.066293* 0.0104 FIRE: 2 16:46:29 -1681.066308* 0.0019 FIRE: 3 16:46:29 -1681.066308* 0.0017 FIRE: 4 16:46:29 -1681.066308* 0.0013 FIRE: 5 16:46:29 -1681.066309* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651124 Iterations: 168 Function evaluations: 363 Current VFE: 0.6511237021582019 Energy of Supercell: -1685.0876114174644 Unrelaxed Cell Volume: 8254.25016821165 Current Relaxed Cell Volume: 8249.654850330573 Current Relaxation Volume: 4.59531788107779 Current Cell: [[2.02059189e+01 0.00000000e+00 0.00000000e+00] [5.73934983e-05 2.02059185e+01 0.00000000e+00] [5.64591207e-05 4.99060518e-05 2.02059176e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:31 -1681.066312* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651124 Iterations: 256 Function evaluations: 486 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:33 -1681.066313* 0.0007 FIRE: 1 16:46:33 -1681.066313* 0.0006 FIRE: 2 16:46:33 -1681.066313* 0.0005 FIRE: 3 16:46:33 -1681.066314* 0.0004 FIRE: 4 16:46:33 -1681.066315* 0.0005 FIRE: 5 16:46:33 -1681.066316* 0.0002 FIRE: 6 16:46:33 -1681.066316* 0.0002 FIRE: 7 16:46:33 -1681.066317* 0.0004 FIRE: 8 16:46:33 -1681.066317* 0.0002 FIRE: 9 16:46:33 -1681.066318* 0.0003 FIRE: 10 16:46:33 -1681.066318* 0.0003 FIRE: 11 16:46:33 -1681.066318* 0.0003 FIRE: 12 16:46:33 -1681.066319* 0.0003 FIRE: 13 16:46:33 -1681.066319* 0.0002 FIRE: 14 16:46:33 -1681.066319* 0.0002 FIRE: 15 16:46:33 -1681.066319* 0.0001 FIRE: 16 16:46:33 -1681.066319* 0.0001 FIRE: 17 16:46:33 -1681.066319* 0.0002 FIRE: 18 16:46:33 -1681.066319* 0.0002 FIRE: 19 16:46:33 -1681.066319* 0.0001 FIRE: 20 16:46:33 -1681.066319* 0.0001 Optimization terminated successfully. Current function value: 0.651117 Iterations: 405 Function evaluations: 775 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.651117146013803 Vacancy Formation Energy (unrelaxed): 0.705659486251534 Unrelaxed Cell Volume: 8254.25016821165 Relaxed Cell Volume: 8249.654850330573 Relaxation Volume: 4.59531788107779 Relaxed Cell Vector: [20.205905601246332, -5.486515489596028e-08, 20.205905725559354, -2.8342852526612413e-07, -4.1419052663974755e-07, 20.205905680539672] Unrelaxed Cell Vector: [20.209669396281242, 0.0, 20.209669396281242, 0.0, 0.0, 20.209669396281242] Relaxed Cell: [[ 2.02059056e+01 0.00000000e+00 0.00000000e+00] [-5.48651549e-08 2.02059057e+01 0.00000000e+00] [-2.83428525e-07 -4.14190527e-07 2.02059057e+01]] Unrelaxed Cell: [[20.2096694 0. 0. ] [ 0. 20.2096694 0. ] [ 0. 0. 20.2096694]] Supercell Size: 6 Unrelaxed Cell: [[24.25160328 0. 0. ] [ 0. 24.25160328 0. ] [ 0. 0. 24.25160328]] Unrelaxed Cell Vector: [24.25160327553749, 0.0, 24.25160327553749, 0.0, 0.0, 24.25160327553749] Unrelaxed Cell Energy: -2911.8313925294106 Energy of Unrelaxed Cell With Vacancy: -2911.8313925294106 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:37 -2907.755558* 0.1099 FIRE: 1 16:46:37 -2907.759505* 0.1047 FIRE: 2 16:46:37 -2907.766697* 0.0947 FIRE: 3 16:46:37 -2907.775885* 0.0804 FIRE: 4 16:46:37 -2907.785541* 0.0629 FIRE: 5 16:46:37 -2907.794180* 0.0435 FIRE: 6 16:46:37 -2907.800661* 0.0324 FIRE: 7 16:46:37 -2907.804422* 0.0198 FIRE: 8 16:46:37 -2907.805605* 0.0320 FIRE: 9 16:46:37 -2907.805681* 0.0315 FIRE: 10 16:46:37 -2907.805829* 0.0304 FIRE: 11 16:46:37 -2907.806039* 0.0289 FIRE: 12 16:46:37 -2907.806297* 0.0268 FIRE: 13 16:46:37 -2907.806588* 0.0244 FIRE: 14 16:46:37 -2907.806893* 0.0215 FIRE: 15 16:46:37 -2907.807197* 0.0184 FIRE: 16 16:46:37 -2907.807512* 0.0147 FIRE: 17 16:46:37 -2907.807817* 0.0105 FIRE: 18 16:46:37 -2907.808089* 0.0071 FIRE: 19 16:46:37 -2907.808310* 0.0058 FIRE: 20 16:46:37 -2907.808480* 0.0082 FIRE: 21 16:46:37 -2907.808619* 0.0098 FIRE: 22 16:46:37 -2907.808754* 0.0102 FIRE: 23 16:46:37 -2907.808904* 0.0092 FIRE: 24 16:46:37 -2907.809066* 0.0073 FIRE: 25 16:46:37 -2907.809174* 0.0119 FIRE: 26 16:46:37 -2907.809193* 0.0093 FIRE: 27 16:46:37 -2907.809224* 0.0047 FIRE: 28 16:46:37 -2907.809258* 0.0047 FIRE: 29 16:46:37 -2907.809290* 0.0050 FIRE: 30 16:46:37 -2907.809326* 0.0052 FIRE: 31 16:46:37 -2907.809364* 0.0052 FIRE: 32 16:46:37 -2907.809401* 0.0049 FIRE: 33 16:46:37 -2907.809439* 0.0027 FIRE: 34 16:46:37 -2907.809466* 0.0034 FIRE: 35 16:46:37 -2907.809482* 0.0065 FIRE: 36 16:46:37 -2907.809497* 0.0042 FIRE: 37 16:46:37 -2907.809504* 0.0026 FIRE: 38 16:46:37 -2907.809505* 0.0022 FIRE: 39 16:46:37 -2907.809508* 0.0018 FIRE: 40 16:46:37 -2907.809511* 0.0018 FIRE: 41 16:46:37 -2907.809514* 0.0018 FIRE: 42 16:46:37 -2907.809519* 0.0017 FIRE: 43 16:46:37 -2907.809523* 0.0016 FIRE: 44 16:46:37 -2907.809528* 0.0015 FIRE: 45 16:46:37 -2907.809533* 0.0014 FIRE: 46 16:46:37 -2907.809538* 0.0012 FIRE: 47 16:46:37 -2907.809543* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651311 Iterations: 303 Function evaluations: 587 Current VFE: 0.6513113614582835 Energy of Supercell: -2911.8313925294106 Unrelaxed Cell Volume: 14263.344290669744 Current Relaxed Cell Volume: 14258.907902690324 Current Relaxation Volume: 4.436387979420033 Current Cell: [[ 2.42490894e+01 0.00000000e+00 0.00000000e+00] [ 7.84080556e-06 2.42490884e+01 0.00000000e+00] [-1.15388224e-05 -1.16481769e-05 2.42490882e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:41 -2907.809906* 0.0102 FIRE: 1 16:46:41 -2907.809916* 0.0058 FIRE: 2 16:46:41 -2907.809922* 0.0012 FIRE: 3 16:46:41 -2907.809922* 0.0011 FIRE: 4 16:46:41 -2907.809923* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651294 Iterations: 166 Function evaluations: 368 Current VFE: 0.6512938425612447 Energy of Supercell: -2911.8313925294106 Unrelaxed Cell Volume: 14263.344290669744 Current Relaxed Cell Volume: 14258.704736847667 Current Relaxation Volume: 4.639553822076778 Current Cell: [[ 2.42489738e+01 0.00000000e+00 0.00000000e+00] [ 8.07982261e-06 2.42489734e+01 0.00000000e+00] [-1.15854462e-05 -1.13981720e-05 2.42489733e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:44 -2907.809923* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651294 Iterations: 198 Function evaluations: 399 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:46 -2907.809923* 0.0005 FIRE: 1 16:46:46 -2907.809924* 0.0005 FIRE: 2 16:46:46 -2907.809925* 0.0005 FIRE: 3 16:46:46 -2907.809927* 0.0005 FIRE: 4 16:46:46 -2907.809929* 0.0004 FIRE: 5 16:46:46 -2907.809932* 0.0004 FIRE: 6 16:46:46 -2907.809935* 0.0003 FIRE: 7 16:46:46 -2907.809938* 0.0003 FIRE: 8 16:46:46 -2907.809941* 0.0003 FIRE: 9 16:46:46 -2907.809945* 0.0003 FIRE: 10 16:46:46 -2907.809949* 0.0003 FIRE: 11 16:46:46 -2907.809954* 0.0002 FIRE: 12 16:46:46 -2907.809958* 0.0002 FIRE: 13 16:46:46 -2907.809961* 0.0003 FIRE: 14 16:46:46 -2907.809963* 0.0007 FIRE: 15 16:46:46 -2907.809962* 0.0018 FIRE: 16 16:46:46 -2907.809962* 0.0009 FIRE: 17 16:46:46 -2907.809962* 0.0005 FIRE: 18 16:46:46 -2907.809962* 0.0004 FIRE: 19 16:46:46 -2907.809962* 0.0003 FIRE: 20 16:46:46 -2907.809962* 0.0002 Optimization terminated successfully. Current function value: 0.651255 Iterations: 167 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6512549218437016 Vacancy Formation Energy (unrelaxed): 0.7056594862510792 Unrelaxed Cell Volume: 14263.344290669744 Relaxed Cell Volume: 14258.704736847667 Relaxation Volume: 4.639553822076778 Relaxed Cell Vector: [24.248984027433288, 8.30719334412577e-06, 24.248983572171817, -1.1559331223746326e-05, -1.1329417188524792e-05, 24.248983281523422] Unrelaxed Cell Vector: [24.25160327553749, 0.0, 24.25160327553749, 0.0, 0.0, 24.25160327553749] Relaxed Cell: [[ 2.42489840e+01 0.00000000e+00 0.00000000e+00] [ 8.30719334e-06 2.42489836e+01 0.00000000e+00] [-1.15593312e-05 -1.13294172e-05 2.42489833e+01]] Unrelaxed Cell: [[24.25160328 0. 0. ] [ 0. 24.25160328 0. ] [ 0. 0. 24.25160328]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.705659486251534, 0.705659486251534, 0.7056594862510792] Formation Energy By Size: [0.6509440755610285, 0.651117146013803, 0.6512549218437016] Relaxation Volume By Size: [4.5663126792287585, 4.59531788107779, 4.639553822076778] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.70565949 0.70565949] Fitting Results: (array([ 7.05659486e-01, -1.80125717e-18]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.65094408 0.65111715] Fitting Results: (array([ 0.65129873, -0.02269776]), 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: [4.56631268 4.59531788] Fitting Results: (array([ 4.62574957, -3.8039609 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.70565949 0.70565949] Fitting Results: (array([7.05659486e-01, 1.34910626e-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: [0.65111715 0.65125492] Fitting Results: (array([ 0.65144417, -0.04087854]), 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: [4.59531788 4.63955382] Fitting Results: (array([ 4.70031748, -13.12494953]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.70565949 0.70565949 0.70565949] Fitting Results: (array([7.05659486e-01, 3.43033835e-11]), array([6.31574139e-26]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.65094408 0.65111715 0.65125492] Fitting Results: (array([ 0.6513627, -0.0273211]), array([1.14656081e-09]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.56631268 4.59531788 4.63955382] Fitting Results: (array([ 4.65854536, -6.17426907]), array([0.00030137]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.70565949 0.70565949 0.70565949] Fitting Results: (array([ 7.05659486e-01, 7.20148183e-10, -2.38101219e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.65094408 0.65111715 0.65125492] Fitting Results: (array([ 0.65156169, -0.11972966, 0.32081007]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [4.56631268 4.59531788 4.63955382] Fitting Results: (array([ 4.7605644 , -53.55063277, 164.47409127]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.70565949 0.70565949 0.70565949] Fitting Results: (array([ 7.05659486e-01, 3.96295983e-10, -4.60251130e-09]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.65094408 0.65111715 0.65125492] Fitting Results: (array([ 0.65152746, -0.07609484, 0.62012786]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [4.56631268 4.59531788 4.63955382] Fitting Results: (array([ 4.74301862, -31.17977013, 317.92943608]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.70565949 0.70565949 0.70565949] Fitting Results: (array([ 7.05659486e-01, 2.89916168e-10, -1.22720252e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.65094408 0.65111715 0.65125492] Fitting Results: (array([ 0.65150541, -0.06176156, 1.65349397]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [4.56631268 4.59531788 4.63955382] Fitting Results: (array([ 4.73171449, -23.83133141, 847.71938688]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[0.7056594862515335, 0.7056594862504546], [0.7056594862510591], [0.7056594862495826], [0.7056594862498367], [0.70565948625]] Formation Energy Fits By Size: [[0.651298728128189, 0.6514441743572987], [0.6513626969818409], [0.6515616872046586], [0.6515274638130122], [0.6515054148748183]] Relaxation Volume Fits By Size: [[4.6257495682636565, 4.700317477295169], [4.658545356020846], [4.760564397174932], [4.743018622556652], [4.731714491624224]] [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" 0.7056594862504546 "source-unit" "eV" "source-std-uncert-value" 3.892071754307837e-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" [ "fcc" ] } "host-a" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "host-b" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "host-c" { "source-value" 4.0419338792562485 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.370175222834754 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0419338792562485 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 0.6514441743572987 "source-unit" "eV" "source-std-uncert-value" 0.00012379051477671472 } "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" [ "fcc" ] } "host-a" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "host-b" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "host-c" { "source-value" 4.0419338792562485 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.370175222834754 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0419338792562485 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.700317477295169 "source-unit" "angstrom^3" "source-std-uncert-value" 0.06284722263509591 } "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" [ "fcc" ] } "host-a" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "host-b" { "source-value" 4.0419338792562485 "source-unit" "angstrom" } "host-c" { "source-value" 4.0419338792562485 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } ]