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 Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 [2.8553236722946167] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27661836 0. 0. ] [ 0. 14.27661836 0. ] [ 0. 0. 14.27661836]] Unrelaxed Cell Vector: [14.276618361473083, 0.0, 14.276618361473083, 0.0, 0.0, 14.276618361473083] Unrelaxed Cell Energy: -1030.6090712243974 Energy of Unrelaxed Cell With Vacancy: -1030.6090712243974 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:06:42 -1024.650277* 0.3779 FIRE: 1 16:06:43 -1024.662640* 0.3501 FIRE: 2 16:06:43 -1024.683972* 0.2973 FIRE: 3 16:06:43 -1024.708774* 0.2249 FIRE: 4 16:06:43 -1024.731498* 0.1414 FIRE: 5 16:06:43 -1024.748598* 0.0985 FIRE: 6 16:06:43 -1024.759286* 0.0897 FIRE: 7 16:06:43 -1024.764281* 0.0665 FIRE: 8 16:06:43 -1024.764516* 0.0896 FIRE: 9 16:06:43 -1024.764905* 0.0873 FIRE: 10 16:06:44 -1024.765645* 0.0827 FIRE: 11 16:06:44 -1024.766661* 0.0759 FIRE: 12 16:06:44 -1024.767854* 0.0672 FIRE: 13 16:06:44 -1024.769107* 0.0568 FIRE: 14 16:06:44 -1024.770304* 0.0450 FIRE: 15 16:06:44 -1024.771337* 0.0322 FIRE: 16 16:06:44 -1024.772192* 0.0175 FIRE: 17 16:06:44 -1024.772720* 0.0118 FIRE: 18 16:06:44 -1024.772832* 0.0137 FIRE: 19 16:06:44 -1024.772842* 0.0135 FIRE: 20 16:06:44 -1024.772860* 0.0131 FIRE: 21 16:06:44 -1024.772887* 0.0124 FIRE: 22 16:06:44 -1024.772920* 0.0116 FIRE: 23 16:06:45 -1024.772958* 0.0106 FIRE: 24 16:06:45 -1024.772999* 0.0094 FIRE: 25 16:06:45 -1024.773039* 0.0080 FIRE: 26 16:06:45 -1024.773083* 0.0064 FIRE: 27 16:06:45 -1024.773125* 0.0046 FIRE: 28 16:06:45 -1024.773162* 0.0032 FIRE: 29 16:06:45 -1024.773188* 0.0025 FIRE: 30 16:06:45 -1024.773200* 0.0034 FIRE: 31 16:06:45 -1024.773200* 0.0042 FIRE: 32 16:06:45 -1024.773200* 0.0042 FIRE: 33 16:06:45 -1024.773202* 0.0041 FIRE: 34 16:06:45 -1024.773204* 0.0039 FIRE: 35 16:06:45 -1024.773207* 0.0037 FIRE: 36 16:06:45 -1024.773210* 0.0035 FIRE: 37 16:06:46 -1024.773213* 0.0032 FIRE: 38 16:06:46 -1024.773216* 0.0030 FIRE: 39 16:06:46 -1024.773220* 0.0026 FIRE: 40 16:06:46 -1024.773224* 0.0023 FIRE: 41 16:06:46 -1024.773228* 0.0018 FIRE: 42 16:06:46 -1024.773232* 0.0013 FIRE: 43 16:06:46 -1024.773234* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712047 Iterations: 384 Function evaluations: 699 Current VFE: 1.7120468154619175 Energy of Supercell: -1030.6090712243974 Unrelaxed Cell Volume: 2909.8865069038966 Current Relaxed Cell Volume: 2907.2125918211946 Current Relaxation Volume: 2.673915082702024 Current Cell: [[1.42722435e+01 0.00000000e+00 0.00000000e+00] [5.16622123e-07 1.42722464e+01 0.00000000e+00] [6.37522203e-07 5.19842537e-07 1.42722422e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:38 -1024.774588* 0.0033 FIRE: 1 16:07:38 -1024.774590* 0.0031 FIRE: 2 16:07:38 -1024.774592* 0.0026 FIRE: 3 16:07:38 -1024.774596* 0.0020 FIRE: 4 16:07:38 -1024.774599* 0.0013 FIRE: 5 16:07:38 -1024.774602* 0.0013 FIRE: 6 16:07:38 -1024.774605* 0.0010 FIRE: 7 16:07:39 -1024.774607* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712028 Iterations: 165 Function evaluations: 350 Current VFE: 1.7120282151452102 Energy of Supercell: -1030.6090712243974 Unrelaxed Cell Volume: 2909.8865069038966 Current Relaxed Cell Volume: 2907.1961445952616 Current Relaxation Volume: 2.690362308635031 Current Cell: [[1.42722174e+01 0.00000000e+00 0.00000000e+00] [5.09237297e-07 1.42722173e+01 0.00000000e+00] [6.56672364e-07 5.30506335e-07 1.42722168e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:10 -1024.774607* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712028 Iterations: 120 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:36 -1024.774607* 0.0009 FIRE: 1 16:08:37 -1024.774607* 0.0008 FIRE: 2 16:08:37 -1024.774607* 0.0006 FIRE: 3 16:08:37 -1024.774608* 0.0004 FIRE: 4 16:08:37 -1024.774608* 0.0003 FIRE: 5 16:08:37 -1024.774608* 0.0005 FIRE: 6 16:08:37 -1024.774608* 0.0006 FIRE: 7 16:08:37 -1024.774608* 0.0005 FIRE: 8 16:08:37 -1024.774609* 0.0004 FIRE: 9 16:08:37 -1024.774609* 0.0002 FIRE: 10 16:08:38 -1024.774609* 0.0002 FIRE: 11 16:08:38 -1024.774609* 0.0002 FIRE: 12 16:08:38 -1024.774609* 0.0002 FIRE: 13 16:08:38 -1024.774609* 0.0001 FIRE: 14 16:08:38 -1024.774609* 0.0001 FIRE: 15 16:08:38 -1024.774609* 0.0001 FIRE: 16 16:08:38 -1024.774609* 0.0000 FIRE: 17 16:08:39 -1024.774609* 0.0000 FIRE: 18 16:08:39 -1024.774609* 0.0001 FIRE: 19 16:08:39 -1024.774609* 0.0001 FIRE: 20 16:08:39 -1024.774609* 0.0001 Optimization terminated successfully. Current function value: 1.712026 Iterations: 181 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7120262534351696 Vacancy Formation Energy (unrelaxed): 1.8363581192325 Unrelaxed Cell Volume: 2909.8865069038966 Relaxed Cell Volume: 2907.1961445952616 Relaxation Volume: 2.690362308635031 Relaxed Cell Vector: [14.272213772267762, 5.240090629163495e-07, 14.272214187338232, 6.778476566286369e-07, 5.260266120529236e-07, 14.272213716587174] Unrelaxed Cell Vector: [14.276618361473083, 0.0, 14.276618361473083, 0.0, 0.0, 14.276618361473083] Relaxed Cell: [[1.42722138e+01 0.00000000e+00 0.00000000e+00] [5.24009063e-07 1.42722142e+01 0.00000000e+00] [6.77847657e-07 5.26026612e-07 1.42722137e+01]] Unrelaxed Cell: [[14.27661836 0. 0. ] [ 0. 14.27661836 0. ] [ 0. 0. 14.27661836]] Supercell Size: 6 Unrelaxed Cell: [[17.13194203 0. 0. ] [ 0. 17.13194203 0. ] [ 0. 0. 17.13194203]] Unrelaxed Cell Vector: [17.1319420337677, 0.0, 17.1319420337677, 0.0, 0.0, 17.1319420337677] Unrelaxed Cell Energy: -1780.8924750748645 Energy of Unrelaxed Cell With Vacancy: -1780.8924750748645 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:13 -1774.933681* 0.3779 FIRE: 1 16:09:13 -1774.946044* 0.3501 FIRE: 2 16:09:14 -1774.967376* 0.2973 FIRE: 3 16:09:14 -1774.992178* 0.2249 FIRE: 4 16:09:14 -1775.014902* 0.1414 FIRE: 5 16:09:14 -1775.032003* 0.0985 FIRE: 6 16:09:14 -1775.042694* 0.0897 FIRE: 7 16:09:14 -1775.047692* 0.0665 FIRE: 8 16:09:14 -1775.047931* 0.0896 FIRE: 9 16:09:14 -1775.048320* 0.0872 FIRE: 10 16:09:14 -1775.049061* 0.0826 FIRE: 11 16:09:14 -1775.050080* 0.0759 FIRE: 12 16:09:14 -1775.051276* 0.0672 FIRE: 13 16:09:15 -1775.052535* 0.0568 FIRE: 14 16:09:15 -1775.053741* 0.0450 FIRE: 15 16:09:15 -1775.054788* 0.0322 FIRE: 16 16:09:15 -1775.055666* 0.0175 FIRE: 17 16:09:15 -1775.056232* 0.0119 FIRE: 18 16:09:15 -1775.056408* 0.0137 FIRE: 19 16:09:15 -1775.056419* 0.0135 FIRE: 20 16:09:15 -1775.056442* 0.0130 FIRE: 21 16:09:15 -1775.056474* 0.0124 FIRE: 22 16:09:15 -1775.056514* 0.0116 FIRE: 23 16:09:15 -1775.056560* 0.0105 FIRE: 24 16:09:16 -1775.056611* 0.0094 FIRE: 25 16:09:16 -1775.056663* 0.0081 FIRE: 26 16:09:16 -1775.056721* 0.0065 FIRE: 27 16:09:16 -1775.056781* 0.0046 FIRE: 28 16:09:16 -1775.056839* 0.0036 FIRE: 29 16:09:16 -1775.056891* 0.0029 FIRE: 30 16:09:16 -1775.056933* 0.0039 FIRE: 31 16:09:16 -1775.056964* 0.0047 FIRE: 32 16:09:16 -1775.056987* 0.0056 FIRE: 33 16:09:16 -1775.057008* 0.0061 FIRE: 34 16:09:17 -1775.057030* 0.0057 FIRE: 35 16:09:17 -1775.057053* 0.0044 FIRE: 36 16:09:17 -1775.057069* 0.0023 FIRE: 37 16:09:17 -1775.057067* 0.0024 FIRE: 38 16:09:17 -1775.057069* 0.0023 FIRE: 39 16:09:17 -1775.057072* 0.0022 FIRE: 40 16:09:17 -1775.057076* 0.0020 FIRE: 41 16:09:17 -1775.057080* 0.0018 FIRE: 42 16:09:17 -1775.057085* 0.0015 FIRE: 43 16:09:17 -1775.057090* 0.0015 FIRE: 44 16:09:17 -1775.057095* 0.0014 FIRE: 45 16:09:17 -1775.057099* 0.0012 FIRE: 46 16:09:17 -1775.057102* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712146 Iterations: 315 Function evaluations: 585 Current VFE: 1.7121457090217973 Energy of Supercell: -1780.8924750748645 Unrelaxed Cell Volume: 5028.283883929928 Current Relaxed Cell Volume: 5025.600943459682 Current Relaxation Volume: 2.682940470246649 Current Cell: [[ 1.71288951e+01 0.00000000e+00 0.00000000e+00] [ 1.15975140e-05 1.71288933e+01 0.00000000e+00] [ 1.33914081e-06 -2.89016389e-06 1.71288950e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:08 -1775.057893* 0.0018 FIRE: 1 16:10:08 -1775.057894* 0.0017 FIRE: 2 16:10:08 -1775.057895* 0.0015 FIRE: 3 16:10:08 -1775.057897* 0.0013 FIRE: 4 16:10:08 -1775.057899* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712140 Iterations: 164 Function evaluations: 342 Current VFE: 1.7121399615218706 Energy of Supercell: -1780.8924750748645 Unrelaxed Cell Volume: 5028.283883929928 Current Relaxed Cell Volume: 5025.597259782571 Current Relaxation Volume: 2.686624147357179 Current Cell: [[ 1.71288910e+01 0.00000000e+00 0.00000000e+00] [ 1.07231288e-05 1.71288904e+01 0.00000000e+00] [ 1.39086321e-06 -2.99138254e-06 1.71288895e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:43 -1775.057899* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712140 Iterations: 166 Function evaluations: 356 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:10 -1775.057899* 0.0009 FIRE: 1 16:11:10 -1775.057899* 0.0009 FIRE: 2 16:11:10 -1775.057900* 0.0008 FIRE: 3 16:11:10 -1775.057900* 0.0006 FIRE: 4 16:11:10 -1775.057901* 0.0005 FIRE: 5 16:11:10 -1775.057901* 0.0003 FIRE: 6 16:11:10 -1775.057902* 0.0002 FIRE: 7 16:11:10 -1775.057902* 0.0001 FIRE: 8 16:11:10 -1775.057902* 0.0003 FIRE: 9 16:11:10 -1775.057902* 0.0003 FIRE: 10 16:11:10 -1775.057902* 0.0002 FIRE: 11 16:11:10 -1775.057902* 0.0002 FIRE: 12 16:11:10 -1775.057902* 0.0002 FIRE: 13 16:11:10 -1775.057902* 0.0002 FIRE: 14 16:11:10 -1775.057902* 0.0002 FIRE: 15 16:11:11 -1775.057902* 0.0002 FIRE: 16 16:11:11 -1775.057902* 0.0001 FIRE: 17 16:11:11 -1775.057902* 0.0001 FIRE: 18 16:11:11 -1775.057902* 0.0001 FIRE: 19 16:11:11 -1775.057902* 0.0000 FIRE: 20 16:11:11 -1775.057902* 0.0000 Optimization terminated successfully. Current function value: 1.712137 Iterations: 186 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7121367408435617 Vacancy Formation Energy (unrelaxed): 1.8363581192338643 Unrelaxed Cell Volume: 5028.283883929928 Relaxed Cell Volume: 5025.597259782571 Relaxation Volume: 2.686624147357179 Relaxed Cell Vector: [17.128886652832435, 1.0426804018935653e-05, 17.128887725631543, 1.4350263010105083e-06, -3.0485990377406707e-06, 17.128887096801744] Unrelaxed Cell Vector: [17.1319420337677, 0.0, 17.1319420337677, 0.0, 0.0, 17.1319420337677] Relaxed Cell: [[ 1.71288867e+01 0.00000000e+00 0.00000000e+00] [ 1.04268040e-05 1.71288877e+01 0.00000000e+00] [ 1.43502630e-06 -3.04859904e-06 1.71288871e+01]] Unrelaxed Cell: [[17.13194203 0. 0. ] [ 0. 17.13194203 0. ] [ 0. 0. 17.13194203]] Supercell Size: 7 Unrelaxed Cell: [[19.98726571 0. 0. ] [ 0. 19.98726571 0. ] [ 0. 0. 19.98726571]] Unrelaxed Cell Vector: [19.987265706062317, 0.0, 19.987265706062317, 0.0, 0.0, 19.987265706062317] Unrelaxed Cell Energy: -2827.9912914403503 Energy of Unrelaxed Cell With Vacancy: -2827.9912914403503 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:42 -2822.032497* 0.3779 FIRE: 1 16:11:43 -2822.044860* 0.3501 FIRE: 2 16:11:43 -2822.066192* 0.2973 FIRE: 3 16:11:43 -2822.090994* 0.2249 FIRE: 4 16:11:43 -2822.113719* 0.1414 FIRE: 5 16:11:43 -2822.130820* 0.0985 FIRE: 6 16:11:43 -2822.141510* 0.0897 FIRE: 7 16:11:43 -2822.146509* 0.0665 FIRE: 8 16:11:43 -2822.146748* 0.0896 FIRE: 9 16:11:43 -2822.147138* 0.0872 FIRE: 10 16:11:43 -2822.147878* 0.0826 FIRE: 11 16:11:43 -2822.148897* 0.0759 FIRE: 12 16:11:43 -2822.150094* 0.0672 FIRE: 13 16:11:43 -2822.151354* 0.0568 FIRE: 14 16:11:43 -2822.152560* 0.0450 FIRE: 15 16:11:43 -2822.153609* 0.0322 FIRE: 16 16:11:44 -2822.154489* 0.0175 FIRE: 17 16:11:44 -2822.155060* 0.0119 FIRE: 18 16:11:44 -2822.155245* 0.0137 FIRE: 19 16:11:44 -2822.155257* 0.0135 FIRE: 20 16:11:44 -2822.155280* 0.0130 FIRE: 21 16:11:44 -2822.155313* 0.0124 FIRE: 22 16:11:44 -2822.155354* 0.0115 FIRE: 23 16:11:44 -2822.155403* 0.0105 FIRE: 24 16:11:44 -2822.155456* 0.0094 FIRE: 25 16:11:45 -2822.155511* 0.0081 FIRE: 26 16:11:45 -2822.155572* 0.0065 FIRE: 27 16:11:45 -2822.155636* 0.0047 FIRE: 28 16:11:45 -2822.155701* 0.0038 FIRE: 29 16:11:45 -2822.155761* 0.0030 FIRE: 30 16:11:45 -2822.155814* 0.0040 FIRE: 31 16:11:45 -2822.155859* 0.0048 FIRE: 32 16:11:45 -2822.155900* 0.0057 FIRE: 33 16:11:45 -2822.155942* 0.0062 FIRE: 34 16:11:45 -2822.155989* 0.0059 FIRE: 35 16:11:45 -2822.156039* 0.0046 FIRE: 36 16:11:45 -2822.156081* 0.0024 FIRE: 37 16:11:45 -2822.156098* 0.0027 FIRE: 38 16:11:45 -2822.156099* 0.0026 FIRE: 39 16:11:45 -2822.156101* 0.0025 FIRE: 40 16:11:45 -2822.156105* 0.0023 FIRE: 41 16:11:45 -2822.156108* 0.0020 FIRE: 42 16:11:45 -2822.156112* 0.0017 FIRE: 43 16:11:45 -2822.156116* 0.0013 FIRE: 44 16:11:46 -2822.156119* 0.0013 FIRE: 45 16:11:46 -2822.156122* 0.0011 FIRE: 46 16:11:46 -2822.156124* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712233 Iterations: 299 Function evaluations: 557 Current VFE: 1.7122328313053004 Energy of Supercell: -2827.9912914403503 Unrelaxed Cell Volume: 7984.728574944285 Current Relaxed Cell Volume: 7982.0486099194195 Current Relaxation Volume: 2.679965024865851 Current Cell: [[1.99850304e+01 0.00000000e+00 0.00000000e+00] [3.89138465e-05 1.99850271e+01 0.00000000e+00] [4.64832470e-05 2.91968414e-05 1.99850305e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:22 -2822.156622* 0.0013 FIRE: 1 16:12:22 -2822.156623* 0.0013 FIRE: 2 16:12:22 -2822.156624* 0.0012 FIRE: 3 16:12:22 -2822.156625* 0.0011 FIRE: 4 16:12:22 -2822.156626* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712229 Iterations: 286 Function evaluations: 543 Current VFE: 1.7122290267457174 Energy of Supercell: -2827.9912914403503 Unrelaxed Cell Volume: 7984.728574944285 Current Relaxed Cell Volume: 7982.045547875077 Current Relaxation Volume: 2.6830270692080376 Current Cell: [[ 1.99850264e+01 0.00000000e+00 0.00000000e+00] [-8.26649593e-07 1.99850267e+01 0.00000000e+00] [-1.46936808e-06 4.42427002e-07 1.99850271e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:50 -2822.156626* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712229 Iterations: 133 Function evaluations: 303 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:08 -2822.156626* 0.0009 FIRE: 1 16:13:08 -2822.156626* 0.0008 FIRE: 2 16:13:08 -2822.156627* 0.0008 FIRE: 3 16:13:08 -2822.156627* 0.0006 FIRE: 4 16:13:08 -2822.156628* 0.0005 FIRE: 5 16:13:08 -2822.156628* 0.0003 FIRE: 6 16:13:08 -2822.156628* 0.0002 FIRE: 7 16:13:09 -2822.156629* 0.0001 FIRE: 8 16:13:09 -2822.156629* 0.0001 FIRE: 9 16:13:09 -2822.156629* 0.0002 FIRE: 10 16:13:09 -2822.156629* 0.0002 FIRE: 11 16:13:09 -2822.156629* 0.0002 FIRE: 12 16:13:09 -2822.156629* 0.0002 FIRE: 13 16:13:09 -2822.156629* 0.0002 FIRE: 14 16:13:09 -2822.156629* 0.0002 FIRE: 15 16:13:09 -2822.156629* 0.0002 FIRE: 16 16:13:09 -2822.156629* 0.0001 FIRE: 17 16:13:09 -2822.156629* 0.0001 FIRE: 18 16:13:09 -2822.156629* 0.0001 FIRE: 19 16:13:09 -2822.156629* 0.0000 FIRE: 20 16:13:10 -2822.156629* 0.0000 Optimization terminated successfully. Current function value: 1.712226 Iterations: 178 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7122261217518826 Vacancy Formation Energy (unrelaxed): 1.8363581192484162 Unrelaxed Cell Volume: 7984.728574944285 Relaxed Cell Volume: 7982.045547875077 Relaxation Volume: 2.6830270692080376 Relaxed Cell Vector: [19.98502315567891, -8.318556615733401e-07, 19.98502216761612, -1.4538934043711266e-06, 4.526114563220027e-07, 19.985023919377227] Unrelaxed Cell Vector: [19.987265706062317, 0.0, 19.987265706062317, 0.0, 0.0, 19.987265706062317] Relaxed Cell: [[ 1.99850232e+01 0.00000000e+00 0.00000000e+00] [-8.31855662e-07 1.99850222e+01 0.00000000e+00] [-1.45389340e-06 4.52611456e-07 1.99850239e+01]] Unrelaxed Cell: [[19.98726571 0. 0. ] [ 0. 19.98726571 0. ] [ 0. 0. 19.98726571]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8363581192325, 1.8363581192338643, 1.8363581192484162] Formation Energy By Size: [1.7120262534351696, 1.7121367408435617, 1.7122261217518826] Relaxation Volume By Size: [2.690362308635031, 2.686624147357179, 2.6830270692080376] [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: [1.83635812 1.83635812] Fitting Results: (array([ 1.83635812e+00, -4.04731876e-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: [1.71202625 1.71213674] Fitting Results: (array([ 1.71228851, -0.03278198]), 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: [2.69036231 2.68662415] Fitting Results: (array([2.68148931, 1.10912477]), 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: [1.83635812 1.83635812] Fitting Results: (array([ 1.83635812e+00, -8.48916109e-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: [1.71213674 1.71222612] Fitting Results: (array([ 1.71237814, -0.05214215]), 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: [2.68662415 2.68302707] Fitting Results: (array([2.6769092 , 2.09842776]), 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: [1.83635812 1.83635812 1.83635812] Fitting Results: (array([ 1.83635812e+00, -2.75139046e-09]), array([5.43335454e-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: [1.71202625 1.71213674 1.71222612] Fitting Results: (array([ 1.71232869, -0.03840154]), array([3.11598272e-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: [2.69036231 2.68662415 2.68302707] Fitting Results: (array([2.67943606, 1.39628381]), array([8.13645795e-07]), 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: [1.83635812 1.83635812 1.83635812] Fitting Results: (array([ 1.83635812e+00, -5.18478113e-08, 2.09298723e-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: [1.71202625 1.71213674 1.71222612] Fitting Results: (array([ 1.71247211, -0.15597609, 0.50122194]), 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: [2.69036231 2.68662415 2.68302707] Fitting Results: (array([ 2.67210748, 7.40433331, -25.61239838]), 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: [1.83635812 1.83635812 1.83635812] Fitting Results: (array([ 1.83635812e+00, -2.82681928e-08, 4.90649869e-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: [1.71202625 1.71213674 1.71222612] Fitting Results: (array([ 1.71244632, -0.09950837, 1.17499274]), 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: [2.69036231 2.68662415 2.68302707] Fitting Results: (array([ 2.67342506, 4.51883753, -60.04202861]), 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: [1.83635812 1.83635812 1.83635812] Fitting Results: (array([ 1.83635812e+00, -2.04857256e-08, 1.58998596e-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: [1.71202625 1.71213674 1.71222612] Fitting Results: (array([ 1.71242953, -0.08087116, 3.80764796]), 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: [2.69036231 2.68662415 2.68302707] Fitting Results: (array([ 2.674283 , 3.56647793, -194.57048452]), 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: [[1.8363581192357386, 1.8363581192731662], [1.8363581192525176], [1.8363581193124048], [1.8363581193016374], [1.8363581192946272]] Formation Energy Fits By Size: [[1.7122885092616829, 1.712378139674696], [1.7123286903581958], [1.7124721070431779], [1.7124463226950388], [1.7124295332601402]] Relaxation Volume Fits By Size: [[2.6814893104370534, 2.6769092040094975], [2.679436059847028], [2.672107479528995], [2.673425057510321], [2.674282996195533]] [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" 1.8363581192731662 "source-unit" "eV" "source-std-uncert-value" 2.904993835083019e-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" 2.8553236722946167 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553236722946167 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553236722946167 "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" 4.122436284897317 "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" 2.8553236722946167 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553236722946167 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553236722946167 "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" 1.712378139674696 "source-unit" "eV" "source-std-uncert-value" 9.401226158640448e-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" 2.8553236722946167 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553236722946167 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553236722946167 "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" 4.122436284897317 "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" 2.8553236722946167 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553236722946167 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553236722946167 "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" 2.6769092040094975 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006509881283449135 } "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" 2.8553236722946167 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553236722946167 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553236722946167 "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" ] } } ]