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_Dynamo_Zhou_Johnson_Fe__MO_650279905230_004 [2.86594802141] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.32974011 0. 0. ] [ 0. 14.32974011 0. ] [ 0. 0. 14.32974011]] Unrelaxed Cell Vector: [14.32974010705, 0.0, 14.32974010705, 0.0, 0.0, 14.32974010705] Unrelaxed Cell Energy: -1072.49956739 Energy of Unrelaxed Cell With Vacancy: -1072.49956739 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:11:25 -1066.442302 0.2558 FIRE: 1 14:11:25 -1066.450681 0.2385 FIRE: 2 14:11:25 -1066.465535 0.2053 FIRE: 3 14:11:25 -1066.483658 0.1714 FIRE: 4 14:11:25 -1066.501493 0.1310 FIRE: 5 14:11:25 -1066.516096 0.0867 FIRE: 6 14:11:25 -1066.525843 0.0613 FIRE: 7 14:11:26 -1066.530483 0.0504 FIRE: 8 14:11:26 -1066.530571 0.0650 FIRE: 9 14:11:26 -1066.530760 0.0633 FIRE: 10 14:11:26 -1066.531121 0.0601 FIRE: 11 14:11:26 -1066.531623 0.0554 FIRE: 12 14:11:26 -1066.532221 0.0494 FIRE: 13 14:11:26 -1066.532865 0.0423 FIRE: 14 14:11:26 -1066.533501 0.0343 FIRE: 15 14:11:26 -1066.534079 0.0257 FIRE: 16 14:11:26 -1066.534601 0.0158 FIRE: 17 14:11:26 -1066.534993 0.0081 FIRE: 18 14:11:26 -1066.535189 0.0072 FIRE: 19 14:11:26 -1066.535170 0.0129 FIRE: 20 14:11:26 -1066.535177 0.0127 FIRE: 21 14:11:26 -1066.535191 0.0122 FIRE: 22 14:11:26 -1066.535210 0.0115 FIRE: 23 14:11:26 -1066.535234 0.0106 FIRE: 24 14:11:26 -1066.535260 0.0095 FIRE: 25 14:11:26 -1066.535289 0.0083 FIRE: 26 14:11:26 -1066.535317 0.0069 FIRE: 27 14:11:26 -1066.535345 0.0052 FIRE: 28 14:11:26 -1066.535372 0.0033 FIRE: 29 14:11:26 -1066.535394 0.0025 FIRE: 30 14:11:26 -1066.535406 0.0021 FIRE: 31 14:11:26 -1066.535408 0.0031 FIRE: 32 14:11:26 -1066.535408 0.0031 FIRE: 33 14:11:26 -1066.535409 0.0030 FIRE: 34 14:11:26 -1066.535409 0.0029 FIRE: 35 14:11:26 -1066.535410 0.0027 FIRE: 36 14:11:26 -1066.535411 0.0025 FIRE: 37 14:11:26 -1066.535412 0.0023 FIRE: 38 14:11:26 -1066.535414 0.0021 FIRE: 39 14:11:26 -1066.535415 0.0018 FIRE: 40 14:11:26 -1066.535416 0.0015 FIRE: 41 14:11:26 -1066.535418 0.0013 FIRE: 42 14:11:26 -1066.535419 0.0010 FIRE: 43 14:11:26 -1066.535420 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673657 Iterations: 420 Function evaluations: 744 Current VFE: 1.67365742761 Energy of Supercell: -1072.49956739 Unrelaxed Cell Volume: 2942.48963371 Current Relaxed Cell Volume: 2940.81919909 Current Relaxation Volume: 1.67043461745 Current Cell: [[ 1.43270284e+01 0.00000000e+00 0.00000000e+00] [-2.53997184e-07 1.43270272e+01 0.00000000e+00] [ 5.77292281e-08 1.07250530e-07 1.43270282e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:11:39 -1066.535912 0.0022 FIRE: 1 14:11:39 -1066.535912 0.0021 FIRE: 2 14:11:39 -1066.535914 0.0018 FIRE: 3 14:11:39 -1066.535915 0.0015 FIRE: 4 14:11:39 -1066.535917 0.0011 FIRE: 5 14:11:39 -1066.535919 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673650 Iterations: 134 Function evaluations: 316 Current VFE: 1.67365025988 Energy of Supercell: -1072.49956739 Unrelaxed Cell Volume: 2942.48963371 Current Relaxed Cell Volume: 2940.81124183 Current Relaxation Volume: 1.67839187632 Current Cell: [[ 1.43270151e+01 0.00000000e+00 0.00000000e+00] [-2.53309013e-07 1.43270151e+01 0.00000000e+00] [ 5.87655806e-08 1.09413588e-07 1.43270149e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:11:43 -1066.535919 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673650 Iterations: 112 Function evaluations: 263 Step Time Energy fmax FIRE: 0 14:11:46 -1066.535919 0.0008 FIRE: 1 14:11:46 -1066.535919 0.0008 FIRE: 2 14:11:46 -1066.535919 0.0007 FIRE: 3 14:11:46 -1066.535920 0.0006 FIRE: 4 14:11:46 -1066.535921 0.0006 FIRE: 5 14:11:46 -1066.535921 0.0005 FIRE: 6 14:11:46 -1066.535922 0.0004 FIRE: 7 14:11:46 -1066.535922 0.0003 FIRE: 8 14:11:46 -1066.535923 0.0001 FIRE: 9 14:11:46 -1066.535923 0.0001 FIRE: 10 14:11:46 -1066.535923 0.0001 FIRE: 11 14:11:46 -1066.535923 0.0001 FIRE: 12 14:11:46 -1066.535923 0.0001 FIRE: 13 14:11:46 -1066.535923 0.0001 FIRE: 14 14:11:46 -1066.535923 0.0001 FIRE: 15 14:11:46 -1066.535923 0.0000 FIRE: 16 14:11:46 -1066.535923 0.0000 FIRE: 17 14:11:46 -1066.535923 0.0000 FIRE: 18 14:11:46 -1066.535923 0.0000 FIRE: 19 14:11:46 -1066.535923 0.0000 Optimization terminated successfully. Current function value: 1.673646 Iterations: 188 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.67364640984 Vacancy Formation Energy (unrelaxed): 1.76726666201 Unrelaxed Cell Volume: 2942.48963371 Relaxed Cell Volume: 2940.81124183 Relaxation Volume: 1.67839187632 Relaxed Cell Vector: [14.327003983115787, -2.524628764121652e-07, 14.327004277907765, 5.992461432133817e-08, 1.118091380859152e-07, 14.327003853663031] Unrelaxed Cell Vector: [14.32974010705, 0.0, 14.32974010705, 0.0, 0.0, 14.32974010705] Relaxed Cell: [[ 1.43270040e+01 0.00000000e+00 0.00000000e+00] [-2.52462876e-07 1.43270043e+01 0.00000000e+00] [ 5.99246143e-08 1.11809138e-07 1.43270039e+01]] Unrelaxed Cell: [[14.32974011 0. 0. ] [ 0. 14.32974011 0. ] [ 0. 0. 14.32974011]] Supercell Size: 6 Unrelaxed Cell: [[17.19568813 0. 0. ] [ 0. 17.19568813 0. ] [ 0. 0. 17.19568813]] Unrelaxed Cell Vector: [17.19568812846, 0.0, 17.19568812846, 0.0, 0.0, 17.19568812846] Unrelaxed Cell Energy: -1853.27925245 Energy of Unrelaxed Cell With Vacancy: -1853.27925245 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:11:53 -1847.221988 0.2558 FIRE: 1 14:11:53 -1847.230366 0.2385 FIRE: 2 14:11:53 -1847.245221 0.2053 FIRE: 3 14:11:53 -1847.263343 0.1714 FIRE: 4 14:11:53 -1847.281179 0.1310 FIRE: 5 14:11:53 -1847.295783 0.0867 FIRE: 6 14:11:53 -1847.305534 0.0613 FIRE: 7 14:11:53 -1847.310177 0.0504 FIRE: 8 14:11:53 -1847.310263 0.0649 FIRE: 9 14:11:53 -1847.310452 0.0632 FIRE: 10 14:11:53 -1847.310812 0.0600 FIRE: 11 14:11:53 -1847.311313 0.0553 FIRE: 12 14:11:53 -1847.311911 0.0494 FIRE: 13 14:11:53 -1847.312556 0.0423 FIRE: 14 14:11:53 -1847.313195 0.0343 FIRE: 15 14:11:53 -1847.313779 0.0257 FIRE: 16 14:11:53 -1847.314314 0.0159 FIRE: 17 14:11:53 -1847.314728 0.0082 FIRE: 18 14:11:53 -1847.314961 0.0074 FIRE: 19 14:11:53 -1847.314997 0.0127 FIRE: 20 14:11:53 -1847.315005 0.0125 FIRE: 21 14:11:53 -1847.315020 0.0120 FIRE: 22 14:11:53 -1847.315042 0.0113 FIRE: 23 14:11:53 -1847.315070 0.0104 FIRE: 24 14:11:53 -1847.315101 0.0093 FIRE: 25 14:11:53 -1847.315134 0.0081 FIRE: 26 14:11:53 -1847.315168 0.0067 FIRE: 27 14:11:53 -1847.315204 0.0050 FIRE: 28 14:11:53 -1847.315239 0.0039 FIRE: 29 14:11:53 -1847.315269 0.0029 FIRE: 30 14:11:53 -1847.315293 0.0017 FIRE: 31 14:11:53 -1847.315306 0.0032 FIRE: 32 14:11:53 -1847.315312 0.0047 FIRE: 33 14:11:53 -1847.315312 0.0047 FIRE: 34 14:11:53 -1847.315314 0.0045 FIRE: 35 14:11:53 -1847.315316 0.0043 FIRE: 36 14:11:53 -1847.315319 0.0041 FIRE: 37 14:11:53 -1847.315322 0.0038 FIRE: 38 14:11:53 -1847.315325 0.0034 FIRE: 39 14:11:53 -1847.315329 0.0030 FIRE: 40 14:11:53 -1847.315333 0.0025 FIRE: 41 14:11:53 -1847.315337 0.0022 FIRE: 42 14:11:53 -1847.315342 0.0019 FIRE: 43 14:11:53 -1847.315346 0.0014 FIRE: 44 14:11:53 -1847.315350 0.0011 FIRE: 45 14:11:53 -1847.315353 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673616 Iterations: 293 Function evaluations: 567 Current VFE: 1.67361556541 Energy of Supercell: -1853.27925245 Unrelaxed Cell Volume: 5084.62208705 Current Relaxed Cell Volume: 5082.95440466 Current Relaxation Volume: 1.66768239264 Current Cell: [[ 1.71938075e+01 0.00000000e+00 0.00000000e+00] [ 2.46253927e-05 1.71938076e+01 0.00000000e+00] [ 4.27613554e-06 -1.75063357e-05 1.71938087e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:12:06 -1847.315639 0.0017 FIRE: 1 14:12:06 -1847.315640 0.0016 FIRE: 2 14:12:06 -1847.315642 0.0015 FIRE: 3 14:12:06 -1847.315644 0.0013 FIRE: 4 14:12:06 -1847.315647 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673607 Iterations: 179 Function evaluations: 384 Current VFE: 1.67360707784 Energy of Supercell: -1853.27925245 Unrelaxed Cell Volume: 5084.62208705 Current Relaxed Cell Volume: 5082.94915938 Current Relaxation Volume: 1.67292767199 Current Cell: [[ 1.71938027e+01 0.00000000e+00 0.00000000e+00] [-1.18664758e-06 1.71938016e+01 0.00000000e+00] [ 6.46050650e-06 -1.23326577e-05 1.71938018e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:12:14 -1847.315647 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673607 Iterations: 112 Function evaluations: 272 Step Time Energy fmax FIRE: 0 14:12:20 -1847.315647 0.0010 FIRE: 1 14:12:20 -1847.315648 0.0010 FIRE: 2 14:12:20 -1847.315649 0.0009 FIRE: 3 14:12:20 -1847.315650 0.0008 FIRE: 4 14:12:20 -1847.315652 0.0007 FIRE: 5 14:12:20 -1847.315654 0.0006 FIRE: 6 14:12:21 -1847.315656 0.0005 FIRE: 7 14:12:21 -1847.315657 0.0004 FIRE: 8 14:12:21 -1847.315659 0.0003 FIRE: 9 14:12:21 -1847.315660 0.0001 FIRE: 10 14:12:21 -1847.315660 0.0001 FIRE: 11 14:12:21 -1847.315660 0.0001 FIRE: 12 14:12:21 -1847.315660 0.0001 FIRE: 13 14:12:21 -1847.315660 0.0001 FIRE: 14 14:12:21 -1847.315660 0.0001 FIRE: 15 14:12:21 -1847.315660 0.0001 FIRE: 16 14:12:21 -1847.315660 0.0001 FIRE: 17 14:12:21 -1847.315660 0.0001 FIRE: 18 14:12:21 -1847.315660 0.0001 FIRE: 19 14:12:21 -1847.315660 0.0000 Optimization terminated successfully. Current function value: 1.673594 Iterations: 191 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.67359414115 Vacancy Formation Energy (unrelaxed): 1.76726666201 Unrelaxed Cell Volume: 5084.62208705 Relaxed Cell Volume: 5082.94915938 Relaxation Volume: 1.67292767199 Relaxed Cell Vector: [17.19378927315608, -1.2074528250847793e-06, 17.193789488659846, 6.563418457664803e-06, -1.2324134448560652e-05, 17.19378933783007] Unrelaxed Cell Vector: [17.19568812846, 0.0, 17.19568812846, 0.0, 0.0, 17.19568812846] Relaxed Cell: [[ 1.71937893e+01 0.00000000e+00 0.00000000e+00] [-1.20745283e-06 1.71937895e+01 0.00000000e+00] [ 6.56341846e-06 -1.23241344e-05 1.71937893e+01]] Unrelaxed Cell: [[17.19568813 0. 0. ] [ 0. 17.19568813 0. ] [ 0. 0. 17.19568813]] Supercell Size: 7 Unrelaxed Cell: [[20.06163615 0. 0. ] [ 0. 20.06163615 0. ] [ 0. 0. 20.06163615]] Unrelaxed Cell Vector: [20.06163614987, 0.0, 20.06163614987, 0.0, 0.0, 20.06163614987] Unrelaxed Cell Energy: -2942.93881292 Energy of Unrelaxed Cell With Vacancy: -2942.93881292 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:12:32 -2936.881548 0.2558 FIRE: 1 14:12:32 -2936.889926 0.2385 FIRE: 2 14:12:32 -2936.904781 0.2053 FIRE: 3 14:12:32 -2936.922904 0.1714 FIRE: 4 14:12:32 -2936.940739 0.1310 FIRE: 5 14:12:32 -2936.955344 0.0867 FIRE: 6 14:12:32 -2936.965094 0.0613 FIRE: 7 14:12:32 -2936.969738 0.0504 FIRE: 8 14:12:32 -2936.969825 0.0649 FIRE: 9 14:12:32 -2936.970013 0.0632 FIRE: 10 14:12:32 -2936.970373 0.0600 FIRE: 11 14:12:32 -2936.970874 0.0553 FIRE: 12 14:12:32 -2936.971472 0.0494 FIRE: 13 14:12:32 -2936.972116 0.0423 FIRE: 14 14:12:32 -2936.972756 0.0343 FIRE: 15 14:12:32 -2936.973340 0.0257 FIRE: 16 14:12:32 -2936.973874 0.0159 FIRE: 17 14:12:32 -2936.974289 0.0082 FIRE: 18 14:12:32 -2936.974525 0.0074 FIRE: 19 14:12:32 -2936.974567 0.0127 FIRE: 20 14:12:32 -2936.974576 0.0125 FIRE: 21 14:12:32 -2936.974592 0.0120 FIRE: 22 14:12:32 -2936.974615 0.0113 FIRE: 23 14:12:32 -2936.974644 0.0104 FIRE: 24 14:12:32 -2936.974676 0.0093 FIRE: 25 14:12:32 -2936.974712 0.0080 FIRE: 26 14:12:32 -2936.974748 0.0066 FIRE: 27 14:12:32 -2936.974786 0.0050 FIRE: 28 14:12:32 -2936.974825 0.0038 FIRE: 29 14:12:32 -2936.974860 0.0028 FIRE: 30 14:12:32 -2936.974889 0.0018 FIRE: 31 14:12:32 -2936.974910 0.0032 FIRE: 32 14:12:32 -2936.974924 0.0048 FIRE: 33 14:12:32 -2936.974935 0.0056 FIRE: 34 14:12:32 -2936.974948 0.0056 FIRE: 35 14:12:32 -2936.974966 0.0047 FIRE: 36 14:12:32 -2936.974988 0.0030 FIRE: 37 14:12:32 -2936.975007 0.0023 FIRE: 38 14:12:32 -2936.975014 0.0015 FIRE: 39 14:12:32 -2936.975015 0.0015 FIRE: 40 14:12:32 -2936.975016 0.0013 FIRE: 41 14:12:32 -2936.975018 0.0010 FIRE: 42 14:12:32 -2936.975021 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673611 Iterations: 319 Function evaluations: 598 Current VFE: 1.67361058813 Energy of Supercell: -2942.93881292 Unrelaxed Cell Volume: 8074.1915549 Current Relaxed Cell Volume: 8072.51109389 Current Relaxation Volume: 1.68046100508 Current Cell: [[2.00602479e+01 0.00000000e+00 0.00000000e+00] [6.32926798e-06 2.00602473e+01 0.00000000e+00] [9.46804334e-06 1.84372724e-05 2.00602376e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:12:48 -2936.975204 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673611 Iterations: 159 Function evaluations: 354 Step Time Energy fmax FIRE: 0 14:12:59 -2936.975204 0.0009 FIRE: 1 14:12:59 -2936.975205 0.0008 FIRE: 2 14:12:59 -2936.975207 0.0007 FIRE: 3 14:12:59 -2936.975209 0.0006 FIRE: 4 14:12:59 -2936.975211 0.0005 FIRE: 5 14:12:59 -2936.975212 0.0003 FIRE: 6 14:12:59 -2936.975213 0.0003 FIRE: 7 14:12:59 -2936.975213 0.0004 FIRE: 8 14:12:59 -2936.975213 0.0004 FIRE: 9 14:12:59 -2936.975213 0.0004 FIRE: 10 14:12:59 -2936.975213 0.0003 FIRE: 11 14:12:59 -2936.975213 0.0003 FIRE: 12 14:12:59 -2936.975214 0.0003 FIRE: 13 14:13:00 -2936.975214 0.0002 FIRE: 14 14:13:00 -2936.975214 0.0002 FIRE: 15 14:13:00 -2936.975214 0.0002 FIRE: 16 14:13:00 -2936.975214 0.0001 FIRE: 17 14:13:00 -2936.975214 0.0001 FIRE: 18 14:13:00 -2936.975214 0.0001 FIRE: 19 14:13:00 -2936.975214 0.0001 Optimization terminated successfully. Current function value: 1.673600 Iterations: 230 Function evaluations: 499 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.67360040018 Vacancy Formation Energy (unrelaxed): 1.767266662 Unrelaxed Cell Volume: 8074.1915549 Relaxed Cell Volume: 8072.51109389 Relaxation Volume: 1.68046100508 Relaxed Cell Vector: [20.060240117983327, 7.323934545625261e-06, 20.06024212941255, 1.2933956713126828e-05, 5.860385878283694e-06, 20.060242973446492] Unrelaxed Cell Vector: [20.06163614987, 0.0, 20.06163614987, 0.0, 0.0, 20.06163614987] Relaxed Cell: [[2.00602401e+01 0.00000000e+00 0.00000000e+00] [7.32393455e-06 2.00602421e+01 0.00000000e+00] [1.29339567e-05 5.86038588e-06 2.00602430e+01]] Unrelaxed Cell: [[20.06163615 0. 0. ] [ 0. 20.06163615 0. ] [ 0. 0. 20.06163615]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.7672666620112523, 1.7672666620114796, 1.7672666620014752] Formation Energy By Size: [1.6736464098412398, 1.6735941411500335, 1.6736004001841138] Relaxation Volume By Size: [1.6783918763180736, 1.6729276719861446, 1.6804610050776319] [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: [1.76726666 1.76726666] Fitting Results: (array([ 1.76726666e+00, -6.74553131e-11]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.67364641 1.67359414] Fitting Results: (array([1.67352234, 0.01550829]), 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: [1.67839188 1.67292767] Fitting Results: (array([1.6654219 , 1.62124744]), 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: [1.76726666 1.76726666] Fitting Results: (array([1.76726666e+00, 5.83621810e-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: [1.67359414 1.6736004 ] Fitting Results: (array([ 1.67361105, -0.00365133]), 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: [1.67292767 1.68046101] Fitting Results: (array([ 1.6932736 , -4.39472112]), 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: [1.76726666 1.76726666 1.76726666] Fitting Results: (array([1.76726666e+00, 1.64623826e-09]), array([2.89749197e-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: [1.67364641 1.67359414 1.6736004 ] Fitting Results: (array([1.67356211, 0.00994694]), array([3.05176302e-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: [1.67839188 1.67292767 1.68046101] Fitting Results: (array([ 1.67790775, -0.12497161]), array([3.00876216e-05]), 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: [1.76726666 1.76726666 1.76726666] Fitting Results: (array([ 1.76726666e+00, 3.74993563e-08, -1.52842339e-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: [1.67364641 1.67359414 1.6736004 ] Fitting Results: (array([ 1.67370404, -0.10640971, 0.49603002]), 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: [1.67839188 1.67292767 1.68046101] Fitting Results: (array([ 1.72247297, -36.66002441, 155.74943688]), 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: [1.76726666 1.76726666 1.76726666] Fitting Results: (array([ 1.76726666e+00, 2.02801205e-08, -3.58301631e-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: [1.67364641 1.67359414 1.6736004 ] Fitting Results: (array([ 1.67367852, -0.05052691, 1.16282154]), 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: [1.67839188 1.67292767 1.68046101] Fitting Results: (array([ 1.71446076, -19.11327474, 365.11661293]), 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: [1.76726666 1.76726666 1.76726666] Fitting Results: (array([ 1.76726666e+00, 1.45969015e-08, -1.16110204e-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: [1.67364641 1.67359414 1.6736004 ] Fitting Results: (array([ 1.67366191, -0.03208276, 3.7682063 ]), 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: [1.67839188 1.67292767 1.68046101] Fitting Results: (array([ 1.70924362, -13.32195954, 1183.1864767 ]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.7672666620117923, 1.76726666198446]) list([1.7672666619995392]) list([1.7672666619558053]) list([1.7672666619636679]) list([1.7672666619687885])] Formation Energy Fits By Size: [list([1.6735223434972775, 1.6736110454704238]) list([1.6735621083764527]) list([1.673704039474528]) list([1.6736785222144892]) list([1.6736619066935583])] Relaxation Volume Fits By Size: [list([1.6654218968049235, 1.6932736030915005]) list([1.6779077491034786]) list([1.722472972585492]) list([1.7144607581258515]) list([1.7092436181640789])] [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" 1.76726666198446 "source-unit" "eV" "source-std-uncert-value" 1.0187941825319564e-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" 2.86594802141 "source-unit" "angstrom" } "host-b" { "source-value" 2.86594802141 "source-unit" "angstrom" } "host-c" { "source-value" 2.86594802141 "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" 4.289998269572009 "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" 2.86594802141 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86594802141 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86594802141 "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" 1.6736110454704238 "source-unit" "eV" "source-std-uncert-value" 9.355040864663365e-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" 2.86594802141 "source-unit" "angstrom" } "host-b" { "source-value" 2.86594802141 "source-unit" "angstrom" } "host-c" { "source-value" 2.86594802141 "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" 4.289998269572009 "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" 2.86594802141 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86594802141 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86594802141 "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" 1.6932736030915005 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02935749333521817 } "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" 2.86594802141 "source-unit" "angstrom" } "host-b" { "source-value" 2.86594802141 "source-unit" "angstrom" } "host-c" { "source-value" 2.86594802141 "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" ] } } ]