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: Pd fcc MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_002 [3.8890872895717616] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.55634916 0. 0. ] [ 0. 15.55634916 0. ] [ 0. 0. 15.55634916]] Unrelaxed Cell Vector: [15.556349158287047, 0.0, 15.556349158287047, 0.0, 0.0, 15.556349158287047] Unrelaxed Cell Energy: -1000.9600001216911 Energy of Unrelaxed Cell With Vacancy: -1000.9600001216911 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:59 -995.507620* 0.1528 FIRE: 1 13:53:59 -995.511698* 0.1432 FIRE: 2 13:53:59 -995.518808* 0.1245 FIRE: 3 13:53:59 -995.527166* 0.0981 FIRE: 4 13:53:59 -995.534779* 0.0658 FIRE: 5 13:53:59 -995.540035* 0.0300 FIRE: 6 13:53:59 -995.542260* 0.0291 FIRE: 7 13:53:59 -995.542045* 0.0389 FIRE: 8 13:53:59 -995.542165* 0.0380 FIRE: 9 13:53:59 -995.542393* 0.0362 FIRE: 10 13:53:59 -995.542712* 0.0334 FIRE: 11 13:53:59 -995.543096* 0.0299 FIRE: 12 13:53:59 -995.543513* 0.0257 FIRE: 13 13:53:59 -995.543931* 0.0209 FIRE: 14 13:53:59 -995.544318* 0.0156 FIRE: 15 13:53:59 -995.544676* 0.0109 FIRE: 16 13:53:59 -995.544955* 0.0061 FIRE: 17 13:53:59 -995.545105* 0.0047 FIRE: 18 13:53:59 -995.545111* 0.0105 FIRE: 19 13:53:59 -995.545115* 0.0104 FIRE: 20 13:53:59 -995.545124* 0.0101 FIRE: 21 13:53:59 -995.545136* 0.0097 FIRE: 22 13:53:59 -995.545152* 0.0092 FIRE: 23 13:53:59 -995.545170* 0.0085 FIRE: 24 13:53:59 -995.545191* 0.0077 FIRE: 25 13:53:59 -995.545211* 0.0070 FIRE: 26 13:53:59 -995.545235* 0.0062 FIRE: 27 13:53:59 -995.545259* 0.0053 FIRE: 28 13:53:59 -995.545282* 0.0042 FIRE: 29 13:53:59 -995.545302* 0.0029 FIRE: 30 13:53:59 -995.545318* 0.0017 FIRE: 31 13:53:59 -995.545327* 0.0024 FIRE: 32 13:53:59 -995.545331* 0.0032 FIRE: 33 13:53:59 -995.545331* 0.0032 FIRE: 34 13:53:59 -995.545332* 0.0031 FIRE: 35 13:53:59 -995.545334* 0.0029 FIRE: 36 13:53:59 -995.545335* 0.0028 FIRE: 37 13:53:59 -995.545337* 0.0026 FIRE: 38 13:53:59 -995.545340* 0.0023 FIRE: 39 13:53:59 -995.545342* 0.0020 FIRE: 40 13:53:59 -995.545344* 0.0018 FIRE: 41 13:53:59 -995.545347* 0.0015 FIRE: 42 13:53:59 -995.545350* 0.0012 FIRE: 43 13:53:59 -995.545352* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502163 Iterations: 370 Function evaluations: 671 Current VFE: 1.5021633195860886 Energy of Supercell: -1000.9600001216911 Unrelaxed Cell Volume: 3764.636482842039 Current Relaxed Cell Volume: 3760.707969725279 Current Relaxation Volume: 3.928513116760314 Current Cell: [[1.55509358e+01 0.00000000e+00 0.00000000e+00] [7.60745483e-05 1.55509360e+01 0.00000000e+00] [2.78155040e-05 4.90485489e-05 1.55509366e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:02 -995.547837* 0.0026 FIRE: 1 13:54:02 -995.547838* 0.0024 FIRE: 2 13:54:02 -995.547841* 0.0021 FIRE: 3 13:54:02 -995.547844* 0.0017 FIRE: 4 13:54:02 -995.547847* 0.0012 FIRE: 5 13:54:02 -995.547850* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502150 Iterations: 455 Function evaluations: 794 Current VFE: 1.5021499958035065 Energy of Supercell: -1000.9600001216911 Unrelaxed Cell Volume: 3764.636482842039 Current Relaxed Cell Volume: 3760.6993976620884 Current Relaxation Volume: 3.9370851799508273 Current Cell: [[ 1.55509239e+01 0.00000000e+00 0.00000000e+00] [-2.00903353e-08 1.55509249e+01 0.00000000e+00] [ 1.63860934e-07 4.12256643e-07 1.55509241e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:06 -995.547850* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502150 Iterations: 114 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:07 -995.547850* 0.0008 FIRE: 1 13:54:07 -995.547850* 0.0007 FIRE: 2 13:54:07 -995.547851* 0.0007 FIRE: 3 13:54:07 -995.547852* 0.0006 FIRE: 4 13:54:07 -995.547853* 0.0005 FIRE: 5 13:54:07 -995.547853* 0.0004 FIRE: 6 13:54:07 -995.547854* 0.0003 FIRE: 7 13:54:07 -995.547855* 0.0002 FIRE: 8 13:54:07 -995.547855* 0.0001 FIRE: 9 13:54:07 -995.547855* 0.0002 FIRE: 10 13:54:07 -995.547855* 0.0002 FIRE: 11 13:54:07 -995.547855* 0.0002 FIRE: 12 13:54:07 -995.547855* 0.0001 FIRE: 13 13:54:07 -995.547855* 0.0001 FIRE: 14 13:54:07 -995.547855* 0.0001 FIRE: 15 13:54:07 -995.547855* 0.0001 FIRE: 16 13:54:07 -995.547855* 0.0001 FIRE: 17 13:54:08 -995.547855* 0.0001 FIRE: 18 13:54:08 -995.547855* 0.0001 FIRE: 19 13:54:08 -995.547855* 0.0000 FIRE: 20 13:54:08 -995.547855* 0.0000 Optimization terminated successfully. Current function value: 1.502145 Iterations: 186 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5021450572133972 Vacancy Formation Energy (unrelaxed): 1.5423804540464516 Unrelaxed Cell Volume: 3764.636482842039 Relaxed Cell Volume: 3760.6993976620884 Relaxation Volume: 3.9370851799508273 Relaxed Cell Vector: [15.550917218354908, -2.0366611606988817e-08, 15.55091778301754, 1.667133182864585e-07, 4.1024999474535203e-07, 15.55091733238106] Unrelaxed Cell Vector: [15.556349158287047, 0.0, 15.556349158287047, 0.0, 0.0, 15.556349158287047] Relaxed Cell: [[ 1.55509172e+01 0.00000000e+00 0.00000000e+00] [-2.03666116e-08 1.55509178e+01 0.00000000e+00] [ 1.66713318e-07 4.10249995e-07 1.55509173e+01]] Unrelaxed Cell: [[15.55634916 0. 0. ] [ 0. 15.55634916 0. ] [ 0. 0. 15.55634916]] Supercell Size: 5 Unrelaxed Cell: [[19.44543645 0. 0. ] [ 0. 19.44543645 0. ] [ 0. 0. 19.44543645]] Unrelaxed Cell Vector: [19.445436447858807, 0.0, 19.445436447858807, 0.0, 0.0, 19.445436447858807] Unrelaxed Cell Energy: -1955.000000237584 Energy of Unrelaxed Cell With Vacancy: -1955.000000237584 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:09 -1949.547620* 0.1528 FIRE: 1 13:54:09 -1949.551698* 0.1432 FIRE: 2 13:54:09 -1949.558808* 0.1245 FIRE: 3 13:54:09 -1949.567166* 0.0981 FIRE: 4 13:54:09 -1949.574779* 0.0658 FIRE: 5 13:54:09 -1949.580037* 0.0300 FIRE: 6 13:54:09 -1949.582271* 0.0292 FIRE: 7 13:54:09 -1949.582088* 0.0390 FIRE: 8 13:54:09 -1949.582211* 0.0380 FIRE: 9 13:54:09 -1949.582447* 0.0362 FIRE: 10 13:54:09 -1949.582777* 0.0334 FIRE: 11 13:54:09 -1949.583176* 0.0299 FIRE: 12 13:54:09 -1949.583613* 0.0257 FIRE: 13 13:54:09 -1949.584056* 0.0208 FIRE: 14 13:54:09 -1949.584473* 0.0156 FIRE: 15 13:54:09 -1949.584870* 0.0113 FIRE: 16 13:54:09 -1949.585201* 0.0066 FIRE: 17 13:54:09 -1949.585422* 0.0061 FIRE: 18 13:54:09 -1949.585514* 0.0107 FIRE: 19 13:54:09 -1949.585508* 0.0154 FIRE: 20 13:54:09 -1949.585519* 0.0152 FIRE: 21 13:54:09 -1949.585539* 0.0147 FIRE: 22 13:54:09 -1949.585569* 0.0140 FIRE: 23 13:54:09 -1949.585605* 0.0131 FIRE: 24 13:54:09 -1949.585647* 0.0121 FIRE: 25 13:54:09 -1949.585693* 0.0111 FIRE: 26 13:54:09 -1949.585739* 0.0099 FIRE: 27 13:54:09 -1949.585789* 0.0085 FIRE: 28 13:54:09 -1949.585840* 0.0068 FIRE: 29 13:54:09 -1949.585887* 0.0048 FIRE: 30 13:54:09 -1949.585927* 0.0026 FIRE: 31 13:54:09 -1949.585955* 0.0028 FIRE: 32 13:54:09 -1949.585972* 0.0039 FIRE: 33 13:54:09 -1949.585983* 0.0055 FIRE: 34 13:54:09 -1949.585996* 0.0063 FIRE: 35 13:54:09 -1949.586013* 0.0062 FIRE: 36 13:54:09 -1949.586035* 0.0053 FIRE: 37 13:54:09 -1949.586054* 0.0040 FIRE: 38 13:54:09 -1949.586056* 0.0018 FIRE: 39 13:54:09 -1949.586057* 0.0018 FIRE: 40 13:54:09 -1949.586059* 0.0017 FIRE: 41 13:54:09 -1949.586062* 0.0016 FIRE: 42 13:54:09 -1949.586065* 0.0015 FIRE: 43 13:54:09 -1949.586068* 0.0013 FIRE: 44 13:54:09 -1949.586070* 0.0011 FIRE: 45 13:54:09 -1949.586073* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502647 Iterations: 344 Function evaluations: 641 Current VFE: 1.5026465681125956 Energy of Supercell: -1955.000000237584 Unrelaxed Cell Volume: 7352.805630550851 Current Relaxed Cell Volume: 7348.869980554633 Current Relaxation Volume: 3.9356499962177622 Current Cell: [[ 1.94419667e+01 0.00000000e+00 0.00000000e+00] [ 6.57245270e-06 1.94419661e+01 0.00000000e+00] [ 6.21809826e-06 -3.69566597e-06 1.94419664e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:14 -1949.587354* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502647 Iterations: 220 Function evaluations: 427 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:16 -1949.587354* 0.0008 FIRE: 1 13:54:16 -1949.587354* 0.0007 FIRE: 2 13:54:16 -1949.587355* 0.0006 FIRE: 3 13:54:16 -1949.587356* 0.0004 FIRE: 4 13:54:16 -1949.587357* 0.0003 FIRE: 5 13:54:16 -1949.587358* 0.0003 FIRE: 6 13:54:16 -1949.587359* 0.0003 FIRE: 7 13:54:16 -1949.587360* 0.0003 FIRE: 8 13:54:16 -1949.587360* 0.0003 FIRE: 9 13:54:16 -1949.587361* 0.0002 FIRE: 10 13:54:16 -1949.587361* 0.0002 FIRE: 11 13:54:16 -1949.587361* 0.0002 FIRE: 12 13:54:16 -1949.587361* 0.0002 FIRE: 13 13:54:16 -1949.587361* 0.0002 FIRE: 14 13:54:16 -1949.587361* 0.0002 FIRE: 15 13:54:16 -1949.587361* 0.0001 FIRE: 16 13:54:16 -1949.587361* 0.0001 FIRE: 17 13:54:16 -1949.587361* 0.0001 FIRE: 18 13:54:16 -1949.587361* 0.0000 FIRE: 19 13:54:17 -1949.587361* 0.0000 FIRE: 20 13:54:17 -1949.587361* 0.0000 Optimization terminated successfully. Current function value: 1.502639 Iterations: 231 Function evaluations: 494 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5026392222821414 Vacancy Formation Energy (unrelaxed): 1.5423804540459969 Unrelaxed Cell Volume: 7352.805630550851 Relaxed Cell Volume: 7348.869980554633 Relaxation Volume: 3.9356499962177622 Relaxed Cell Vector: [19.44196767840742, 4.108308076265421e-06, 19.441966909204236, -3.557849438500438e-07, -5.590708671437328e-06, 19.441966376523247] Unrelaxed Cell Vector: [19.445436447858807, 0.0, 19.445436447858807, 0.0, 0.0, 19.445436447858807] Relaxed Cell: [[ 1.94419677e+01 0.00000000e+00 0.00000000e+00] [ 4.10830808e-06 1.94419669e+01 0.00000000e+00] [-3.55784944e-07 -5.59070867e-06 1.94419664e+01]] Unrelaxed Cell: [[19.44543645 0. 0. ] [ 0. 19.44543645 0. ] [ 0. 0. 19.44543645]] Supercell Size: 6 Unrelaxed Cell: [[23.33452374 0. 0. ] [ 0. 23.33452374 0. ] [ 0. 0. 23.33452374]] Unrelaxed Cell Vector: [23.33452373743057, 0.0, 23.33452373743057, 0.0, 0.0, 23.33452373743057] Unrelaxed Cell Energy: -3378.240000410614 Energy of Unrelaxed Cell With Vacancy: -3378.240000410614 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:19 -3372.787620* 0.1528 FIRE: 1 13:54:19 -3372.791698* 0.1432 FIRE: 2 13:54:19 -3372.798808* 0.1245 FIRE: 3 13:54:19 -3372.807166* 0.0981 FIRE: 4 13:54:20 -3372.814779* 0.0658 FIRE: 5 13:54:20 -3372.820037* 0.0300 FIRE: 6 13:54:20 -3372.822271* 0.0292 FIRE: 7 13:54:20 -3372.822090* 0.0390 FIRE: 8 13:54:20 -3372.822213* 0.0380 FIRE: 9 13:54:20 -3372.822449* 0.0362 FIRE: 10 13:54:20 -3372.822780* 0.0334 FIRE: 11 13:54:20 -3372.823181* 0.0299 FIRE: 12 13:54:20 -3372.823620* 0.0257 FIRE: 13 13:54:20 -3372.824065* 0.0208 FIRE: 14 13:54:20 -3372.824485* 0.0156 FIRE: 15 13:54:20 -3372.824888* 0.0113 FIRE: 16 13:54:20 -3372.825229* 0.0067 FIRE: 17 13:54:20 -3372.825464* 0.0062 FIRE: 18 13:54:20 -3372.825579* 0.0107 FIRE: 19 13:54:20 -3372.825606* 0.0155 FIRE: 20 13:54:20 -3372.825617* 0.0152 FIRE: 21 13:54:20 -3372.825639* 0.0148 FIRE: 22 13:54:20 -3372.825671* 0.0141 FIRE: 23 13:54:20 -3372.825711* 0.0132 FIRE: 24 13:54:20 -3372.825757* 0.0121 FIRE: 25 13:54:20 -3372.825807* 0.0111 FIRE: 26 13:54:20 -3372.825859* 0.0099 FIRE: 27 13:54:20 -3372.825916* 0.0085 FIRE: 28 13:54:20 -3372.825975* 0.0068 FIRE: 29 13:54:20 -3372.826033* 0.0049 FIRE: 30 13:54:20 -3372.826085* 0.0027 FIRE: 31 13:54:20 -3372.826129* 0.0030 FIRE: 32 13:54:20 -3372.826165* 0.0041 FIRE: 33 13:54:20 -3372.826200* 0.0053 FIRE: 34 13:54:20 -3372.826238* 0.0061 FIRE: 35 13:54:20 -3372.826284* 0.0060 FIRE: 36 13:54:20 -3372.826338* 0.0049 FIRE: 37 13:54:20 -3372.826385* 0.0034 FIRE: 38 13:54:20 -3372.826408* 0.0015 FIRE: 39 13:54:20 -3372.826394* 0.0029 FIRE: 40 13:54:20 -3372.826396* 0.0028 FIRE: 41 13:54:20 -3372.826399* 0.0025 FIRE: 42 13:54:20 -3372.826403* 0.0020 FIRE: 43 13:54:20 -3372.826407* 0.0015 FIRE: 44 13:54:20 -3372.826410* 0.0011 FIRE: 45 13:54:20 -3372.826413* 0.0006 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502846 Iterations: 253 Function evaluations: 501 Current VFE: 1.5028458769238568 Energy of Supercell: -3378.240000410614 Unrelaxed Cell Volume: 12705.64812959188 Current Relaxed Cell Volume: 12701.715012066128 Current Relaxation Volume: 3.9331175257520954 Current Cell: [[2.33321158e+01 0.00000000e+00 0.00000000e+00] [4.17620652e-05 2.33321159e+01 0.00000000e+00] [4.02243671e-05 4.51348867e-05 2.33321154e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:27 -3372.827155* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502846 Iterations: 225 Function evaluations: 453 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:31 -3372.827155* 0.0006 FIRE: 1 13:54:31 -3372.827155* 0.0005 FIRE: 2 13:54:31 -3372.827156* 0.0005 FIRE: 3 13:54:31 -3372.827157* 0.0004 FIRE: 4 13:54:31 -3372.827158* 0.0003 FIRE: 5 13:54:31 -3372.827158* 0.0003 FIRE: 6 13:54:31 -3372.827159* 0.0004 FIRE: 7 13:54:31 -3372.827160* 0.0005 FIRE: 8 13:54:31 -3372.827160* 0.0005 FIRE: 9 13:54:31 -3372.827161* 0.0004 FIRE: 10 13:54:31 -3372.827161* 0.0002 FIRE: 11 13:54:31 -3372.827161* 0.0001 FIRE: 12 13:54:31 -3372.827161* 0.0001 FIRE: 13 13:54:31 -3372.827161* 0.0001 FIRE: 14 13:54:31 -3372.827161* 0.0001 FIRE: 15 13:54:32 -3372.827161* 0.0001 FIRE: 16 13:54:32 -3372.827161* 0.0001 FIRE: 17 13:54:32 -3372.827161* 0.0001 FIRE: 18 13:54:32 -3372.827161* 0.0000 FIRE: 19 13:54:32 -3372.827162* 0.0001 FIRE: 20 13:54:32 -3372.827162* 0.0001 Optimization terminated successfully. Current function value: 1.502839 Iterations: 256 Function evaluations: 548 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5028388421983436 Vacancy Formation Energy (unrelaxed): 1.5423804540473611 Unrelaxed Cell Volume: 12705.64812959188 Relaxed Cell Volume: 12701.715012066128 Relaxation Volume: 3.9331175257520954 Relaxed Cell Vector: [23.332116005799072, -9.932647566060204e-09, 23.33211663046996, 2.9021222408918793e-07, -6.266891170227436e-09, 23.33211615429724] Unrelaxed Cell Vector: [23.33452373743057, 0.0, 23.33452373743057, 0.0, 0.0, 23.33452373743057] Relaxed Cell: [[ 2.33321160e+01 0.00000000e+00 0.00000000e+00] [-9.93264757e-09 2.33321166e+01 0.00000000e+00] [ 2.90212224e-07 -6.26689117e-09 2.33321162e+01]] Unrelaxed Cell: [[23.33452374 0. 0. ] [ 0. 23.33452374 0. ] [ 0. 0. 23.33452374]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5423804540464516, 1.5423804540459969, 1.5423804540473611] Formation Energy By Size: [1.5021450572133972, 1.5026392222821414, 1.5028388421983436] Relaxation Volume By Size: [3.9370851799508273, 3.9356499962177622, 3.9331175257520954] [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: [1.54238045 1.54238045] Fitting Results: (array([1.54238045e+00, 5.95914356e-11]), 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: [1.50214506 1.50263922] Fitting Results: (array([ 1.50315769, -0.06480853]), 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: [3.93708518 3.93565 ] Fitting Results: (array([3.93414423, 0.18822082]), 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: [1.54238045 1.54238045] Fitting Results: (array([ 1.54238045e+00, -4.04825048e-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: [1.50263922 1.50283884] Fitting Results: (array([ 1.50311305, -0.05922789]), 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: [3.93565 3.93311753] Fitting Results: (array([3.92963886, 0.75139234]), 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: [1.54238045 1.54238045 1.54238045] Fitting Results: (array([ 1.54238045e+00, -5.84151741e-11]), array([7.48336232e-25]), 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: [1.50214506 1.50263922 1.50283884] Fitting Results: (array([ 1.50313806, -0.06338939]), array([1.08029196e-10]), 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: [3.93708518 3.93565 3.93311753] Fitting Results: (array([3.93216272, 0.33143417]), array([1.10015405e-06]), 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: [1.54238045 1.54238045 1.54238045] Fitting Results: (array([ 1.54238045e+00, -2.41923076e-09, 8.19592238e-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: [1.50214506 1.50263922 1.50283884] Fitting Results: (array([ 1.50307697, -0.03502429, -0.09847365]), 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: [3.93708518 3.93565 3.93311753] Fitting Results: (array([ 3.92599876, 3.19390078, -9.93747846]), 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: [1.54238045 1.54238045 1.54238045] Fitting Results: (array([ 1.54238045e+00, -1.30446640e-09, 1.58427687e-08]), 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: [1.50214506 1.50263922 1.50283884] Fitting Results: (array([ 1.50308748, -0.04841814, -0.19035017]), 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: [3.93708518 3.93565 3.93311753] Fitting Results: (array([ 3.92705887, 1.84225953, -19.20920735]), 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: [1.54238045 1.54238045 1.54238045] Fitting Results: (array([ 1.54238045e+00, -9.38285752e-10, 4.22427766e-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: [1.50214506 1.50263922 1.50283884] Fitting Results: (array([ 1.50309425, -0.05281778, -0.5075451 ]), 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: [3.93708518 3.93565 3.93311753] Fitting Results: (array([ 3.92774186, 1.39826893, -51.21896758]), 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: [[1.542380454045519, 1.542380454049235], [1.5423804540471533], [1.542380454052238], [1.542380454051364], [1.5423804540507993]] Formation Energy Fits By Size: [[1.503157690550987, 1.5031130453799404], [1.5031380551129943], [1.5030769744470411], [1.5030874794232323], [1.503094247413183]] Relaxation Volume Fits By Size: [[3.9341442296781497, 3.929638857530027], [3.932162717380755], [3.925998755529554], [3.927058866310575], [3.9277418587308133]] [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" 1.542380454049235 "source-unit" "eV" "source-std-uncert-value" 7.034725513222569e-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" [ "fcc" ] } "host-a" { "source-value" 3.8890872895717616 "source-unit" "angstrom" } "host-b" { "source-value" 3.8890872895717616 "source-unit" "angstrom" } "host-c" { "source-value" 3.8890872895717616 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9100000004753306 "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" 3.8890872895717616 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8890872895717616 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8890872895717616 "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" [ "Pd" ] } } { "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" 1.5031130453799404 "source-unit" "eV" "source-std-uncert-value" 3.675050425870476e-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" 3.8890872895717616 "source-unit" "angstrom" } "host-b" { "source-value" 3.8890872895717616 "source-unit" "angstrom" } "host-c" { "source-value" 3.8890872895717616 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9100000004753306 "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" 3.8890872895717616 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8890872895717616 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8890872895717616 "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" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.929638857530027 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003753251210178779 } "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" 3.8890872895717616 "source-unit" "angstrom" } "host-b" { "source-value" 3.8890872895717616 "source-unit" "angstrom" } "host-c" { "source-value" 3.8890872895717616 "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" [ "Pd" ] } } ]