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_JeongParkDo_2018_PdCu__MO_353393547686_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 13:54:01 -995.507620* 0.1528 FIRE: 1 13:54:01 -995.511698* 0.1432 FIRE: 2 13:54:01 -995.518808* 0.1245 FIRE: 3 13:54:01 -995.527166* 0.0981 FIRE: 4 13:54:01 -995.534779* 0.0658 FIRE: 5 13:54:01 -995.540035* 0.0300 FIRE: 6 13:54:01 -995.542260* 0.0291 FIRE: 7 13:54:01 -995.542045* 0.0389 FIRE: 8 13:54:01 -995.542165* 0.0380 FIRE: 9 13:54:01 -995.542393* 0.0362 FIRE: 10 13:54:01 -995.542712* 0.0334 FIRE: 11 13:54:01 -995.543096* 0.0299 FIRE: 12 13:54:01 -995.543513* 0.0257 FIRE: 13 13:54:01 -995.543931* 0.0209 FIRE: 14 13:54:01 -995.544318* 0.0156 FIRE: 15 13:54:01 -995.544676* 0.0109 FIRE: 16 13:54:01 -995.544955* 0.0061 FIRE: 17 13:54:01 -995.545105* 0.0047 FIRE: 18 13:54:01 -995.545111* 0.0105 FIRE: 19 13:54:01 -995.545115* 0.0104 FIRE: 20 13:54:01 -995.545124* 0.0101 FIRE: 21 13:54:01 -995.545136* 0.0097 FIRE: 22 13:54:01 -995.545152* 0.0092 FIRE: 23 13:54:01 -995.545170* 0.0085 FIRE: 24 13:54:01 -995.545191* 0.0077 FIRE: 25 13:54:01 -995.545211* 0.0070 FIRE: 26 13:54:01 -995.545235* 0.0062 FIRE: 27 13:54:01 -995.545259* 0.0053 FIRE: 28 13:54:01 -995.545282* 0.0042 FIRE: 29 13:54:01 -995.545302* 0.0029 FIRE: 30 13:54:01 -995.545318* 0.0017 FIRE: 31 13:54:01 -995.545327* 0.0024 FIRE: 32 13:54:01 -995.545331* 0.0032 FIRE: 33 13:54:01 -995.545331* 0.0032 FIRE: 34 13:54:01 -995.545332* 0.0031 FIRE: 35 13:54:01 -995.545334* 0.0029 FIRE: 36 13:54:01 -995.545335* 0.0028 FIRE: 37 13:54:01 -995.545337* 0.0026 FIRE: 38 13:54:01 -995.545340* 0.0023 FIRE: 39 13:54:01 -995.545342* 0.0020 FIRE: 40 13:54:01 -995.545344* 0.0018 FIRE: 41 13:54:01 -995.545347* 0.0015 FIRE: 42 13:54:01 -995.545350* 0.0012 FIRE: 43 13:54:01 -995.545352* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502163 Iterations: 264 Function evaluations: 507 Current VFE: 1.5021633175604165 Energy of Supercell: -1000.9600001216911 Unrelaxed Cell Volume: 3764.636482842039 Current Relaxed Cell Volume: 3760.7079834959113 Current Relaxation Volume: 3.9284993461278646 Current Cell: [[1.55509357e+01 0.00000000e+00 0.00000000e+00] [7.07736851e-05 1.55509364e+01 0.00000000e+00] [5.04134949e-05 2.93308106e-05 1.55509362e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:05 -995.547837* 0.0026 FIRE: 1 13:54:05 -995.547838* 0.0024 FIRE: 2 13:54:05 -995.547841* 0.0021 FIRE: 3 13:54:05 -995.547844* 0.0017 FIRE: 4 13:54:05 -995.547847* 0.0012 FIRE: 5 13:54:05 -995.547850* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502150 Iterations: 452 Function evaluations: 786 Current VFE: 1.5021499956999378 Energy of Supercell: -1000.9600001216911 Unrelaxed Cell Volume: 3764.636482842039 Current Relaxed Cell Volume: 3760.6994258855266 Current Relaxation Volume: 3.937056956512606 Current Cell: [[1.55509244e+01 0.00000000e+00 0.00000000e+00] [3.32597599e-08 1.55509244e+01 0.00000000e+00] [1.68978198e-07 5.95981868e-07 1.55509242e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:08 -995.547850* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502150 Iterations: 111 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:09 -995.547850* 0.0008 FIRE: 1 13:54:09 -995.547850* 0.0007 FIRE: 2 13:54:09 -995.547851* 0.0007 FIRE: 3 13:54:09 -995.547852* 0.0006 FIRE: 4 13:54:09 -995.547853* 0.0005 FIRE: 5 13:54:09 -995.547853* 0.0004 FIRE: 6 13:54:09 -995.547854* 0.0003 FIRE: 7 13:54:09 -995.547855* 0.0002 FIRE: 8 13:54:09 -995.547855* 0.0001 FIRE: 9 13:54:09 -995.547855* 0.0002 FIRE: 10 13:54:09 -995.547855* 0.0002 FIRE: 11 13:54:09 -995.547855* 0.0002 FIRE: 12 13:54:09 -995.547855* 0.0001 FIRE: 13 13:54:09 -995.547855* 0.0001 FIRE: 14 13:54:09 -995.547855* 0.0001 FIRE: 15 13:54:09 -995.547855* 0.0001 FIRE: 16 13:54:09 -995.547855* 0.0001 FIRE: 17 13:54:09 -995.547855* 0.0001 FIRE: 18 13:54:09 -995.547855* 0.0001 FIRE: 19 13:54:09 -995.547855* 0.0000 FIRE: 20 13:54:09 -995.547855* 0.0000 Optimization terminated successfully. Current function value: 1.502145 Iterations: 185 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5021450571050536 Vacancy Formation Energy (unrelaxed): 1.5423804540464516 Unrelaxed Cell Volume: 3764.636482842039 Relaxed Cell Volume: 3760.6994258855266 Relaxation Volume: 3.937056956512606 Relaxed Cell Vector: [15.550917395972315, 3.382681157710118e-08, 15.550917298610633, 1.7225446282782937e-07, 5.961793998617493e-07, 15.550917663036739] Unrelaxed Cell Vector: [15.556349158287047, 0.0, 15.556349158287047, 0.0, 0.0, 15.556349158287047] Relaxed Cell: [[1.55509174e+01 0.00000000e+00 0.00000000e+00] [3.38268116e-08 1.55509173e+01 0.00000000e+00] [1.72254463e-07 5.96179400e-07 1.55509177e+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 13:54:12 -1949.547620* 0.1528 FIRE: 1 13:54:12 -1949.551698* 0.1432 FIRE: 2 13:54:12 -1949.558808* 0.1245 FIRE: 3 13:54:12 -1949.567166* 0.0981 FIRE: 4 13:54:12 -1949.574779* 0.0658 FIRE: 5 13:54:12 -1949.580037* 0.0300 FIRE: 6 13:54:12 -1949.582271* 0.0292 FIRE: 7 13:54:12 -1949.582088* 0.0390 FIRE: 8 13:54:12 -1949.582211* 0.0380 FIRE: 9 13:54:12 -1949.582447* 0.0362 FIRE: 10 13:54:12 -1949.582777* 0.0334 FIRE: 11 13:54:12 -1949.583176* 0.0299 FIRE: 12 13:54:12 -1949.583613* 0.0257 FIRE: 13 13:54:12 -1949.584056* 0.0208 FIRE: 14 13:54:12 -1949.584473* 0.0156 FIRE: 15 13:54:12 -1949.584870* 0.0113 FIRE: 16 13:54:12 -1949.585201* 0.0066 FIRE: 17 13:54:12 -1949.585422* 0.0061 FIRE: 18 13:54:12 -1949.585514* 0.0107 FIRE: 19 13:54:12 -1949.585508* 0.0154 FIRE: 20 13:54:12 -1949.585519* 0.0152 FIRE: 21 13:54:12 -1949.585539* 0.0147 FIRE: 22 13:54:12 -1949.585569* 0.0140 FIRE: 23 13:54:12 -1949.585605* 0.0131 FIRE: 24 13:54:12 -1949.585647* 0.0121 FIRE: 25 13:54:12 -1949.585693* 0.0111 FIRE: 26 13:54:12 -1949.585739* 0.0099 FIRE: 27 13:54:12 -1949.585789* 0.0085 FIRE: 28 13:54:12 -1949.585840* 0.0068 FIRE: 29 13:54:12 -1949.585887* 0.0048 FIRE: 30 13:54:12 -1949.585927* 0.0026 FIRE: 31 13:54:12 -1949.585955* 0.0028 FIRE: 32 13:54:12 -1949.585972* 0.0039 FIRE: 33 13:54:12 -1949.585983* 0.0055 FIRE: 34 13:54:12 -1949.585996* 0.0063 FIRE: 35 13:54:12 -1949.586013* 0.0062 FIRE: 36 13:54:12 -1949.586035* 0.0053 FIRE: 37 13:54:12 -1949.586054* 0.0040 FIRE: 38 13:54:12 -1949.586056* 0.0018 FIRE: 39 13:54:12 -1949.586057* 0.0018 FIRE: 40 13:54:12 -1949.586059* 0.0017 FIRE: 41 13:54:12 -1949.586062* 0.0016 FIRE: 42 13:54:12 -1949.586065* 0.0015 FIRE: 43 13:54:12 -1949.586068* 0.0013 FIRE: 44 13:54:12 -1949.586070* 0.0011 FIRE: 45 13:54:12 -1949.586073* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502647 Iterations: 368 Function evaluations: 685 Current VFE: 1.5026465687521977 Energy of Supercell: -1955.000000237584 Unrelaxed Cell Volume: 7352.805630550851 Current Relaxed Cell Volume: 7348.869894686262 Current Relaxation Volume: 3.9357358645884233 Current Cell: [[ 1.94419660e+01 0.00000000e+00 0.00000000e+00] [ 1.16697050e-05 1.94419665e+01 0.00000000e+00] [ 1.05822074e-05 -4.59350618e-06 1.94419665e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:20 -1949.587354* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502647 Iterations: 233 Function evaluations: 455 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:24 -1949.587354* 0.0008 FIRE: 1 13:54:24 -1949.587354* 0.0007 FIRE: 2 13:54:24 -1949.587355* 0.0006 FIRE: 3 13:54:24 -1949.587356* 0.0004 FIRE: 4 13:54:24 -1949.587357* 0.0003 FIRE: 5 13:54:24 -1949.587358* 0.0003 FIRE: 6 13:54:24 -1949.587359* 0.0003 FIRE: 7 13:54:24 -1949.587360* 0.0003 FIRE: 8 13:54:24 -1949.587360* 0.0003 FIRE: 9 13:54:24 -1949.587361* 0.0002 FIRE: 10 13:54:24 -1949.587361* 0.0002 FIRE: 11 13:54:24 -1949.587361* 0.0002 FIRE: 12 13:54:24 -1949.587361* 0.0002 FIRE: 13 13:54:24 -1949.587361* 0.0002 FIRE: 14 13:54:24 -1949.587361* 0.0002 FIRE: 15 13:54:24 -1949.587361* 0.0001 FIRE: 16 13:54:24 -1949.587361* 0.0001 FIRE: 17 13:54:24 -1949.587361* 0.0001 FIRE: 18 13:54:24 -1949.587361* 0.0000 FIRE: 19 13:54:24 -1949.587361* 0.0000 FIRE: 20 13:54:24 -1949.587361* 0.0000 Optimization terminated successfully. Current function value: 1.502639 Iterations: 224 Function evaluations: 493 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5026392222687264 Vacancy Formation Energy (unrelaxed): 1.5423804540459969 Unrelaxed Cell Volume: 7352.805630550851 Relaxed Cell Volume: 7348.869894686262 Relaxation Volume: 3.9357358645884233 Relaxed Cell Vector: [19.441966948772063, 1.4619400532073074e-06, 19.441967169850496, 2.394397920708563e-06, -7.92342229887229e-06, 19.44196688202384] Unrelaxed Cell Vector: [19.445436447858807, 0.0, 19.445436447858807, 0.0, 0.0, 19.445436447858807] Relaxed Cell: [[ 1.94419669e+01 0.00000000e+00 0.00000000e+00] [ 1.46194005e-06 1.94419672e+01 0.00000000e+00] [ 2.39439792e-06 -7.92342230e-06 1.94419669e+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 13:54:27 -3372.787620* 0.1528 FIRE: 1 13:54:27 -3372.791698* 0.1432 FIRE: 2 13:54:27 -3372.798808* 0.1245 FIRE: 3 13:54:27 -3372.807166* 0.0981 FIRE: 4 13:54:27 -3372.814779* 0.0658 FIRE: 5 13:54:27 -3372.820037* 0.0300 FIRE: 6 13:54:27 -3372.822271* 0.0292 FIRE: 7 13:54:27 -3372.822090* 0.0390 FIRE: 8 13:54:27 -3372.822213* 0.0380 FIRE: 9 13:54:27 -3372.822449* 0.0362 FIRE: 10 13:54:27 -3372.822780* 0.0334 FIRE: 11 13:54:27 -3372.823181* 0.0299 FIRE: 12 13:54:27 -3372.823620* 0.0257 FIRE: 13 13:54:27 -3372.824065* 0.0208 FIRE: 14 13:54:27 -3372.824485* 0.0156 FIRE: 15 13:54:27 -3372.824888* 0.0113 FIRE: 16 13:54:27 -3372.825229* 0.0067 FIRE: 17 13:54:27 -3372.825464* 0.0062 FIRE: 18 13:54:27 -3372.825579* 0.0107 FIRE: 19 13:54:27 -3372.825606* 0.0155 FIRE: 20 13:54:27 -3372.825617* 0.0152 FIRE: 21 13:54:28 -3372.825639* 0.0148 FIRE: 22 13:54:28 -3372.825671* 0.0141 FIRE: 23 13:54:28 -3372.825711* 0.0132 FIRE: 24 13:54:28 -3372.825757* 0.0121 FIRE: 25 13:54:28 -3372.825807* 0.0111 FIRE: 26 13:54:28 -3372.825859* 0.0099 FIRE: 27 13:54:28 -3372.825916* 0.0085 FIRE: 28 13:54:28 -3372.825975* 0.0068 FIRE: 29 13:54:28 -3372.826033* 0.0049 FIRE: 30 13:54:28 -3372.826085* 0.0027 FIRE: 31 13:54:28 -3372.826129* 0.0030 FIRE: 32 13:54:28 -3372.826165* 0.0041 FIRE: 33 13:54:28 -3372.826200* 0.0053 FIRE: 34 13:54:28 -3372.826238* 0.0061 FIRE: 35 13:54:28 -3372.826284* 0.0060 FIRE: 36 13:54:28 -3372.826338* 0.0049 FIRE: 37 13:54:28 -3372.826385* 0.0034 FIRE: 38 13:54:28 -3372.826408* 0.0015 FIRE: 39 13:54:28 -3372.826394* 0.0029 FIRE: 40 13:54:28 -3372.826396* 0.0028 FIRE: 41 13:54:28 -3372.826399* 0.0025 FIRE: 42 13:54:28 -3372.826403* 0.0020 FIRE: 43 13:54:28 -3372.826407* 0.0015 FIRE: 44 13:54:28 -3372.826410* 0.0011 FIRE: 45 13:54:28 -3372.826413* 0.0006 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502846 Iterations: 240 Function evaluations: 496 Current VFE: 1.502845876815627 Energy of Supercell: -3378.240000410614 Unrelaxed Cell Volume: 12705.64812959188 Current Relaxed Cell Volume: 12701.714827732021 Current Relaxation Volume: 3.933301859859057 Current Cell: [[2.33321159e+01 0.00000000e+00 0.00000000e+00] [4.19322134e-05 2.33321148e+01 0.00000000e+00] [4.54454501e-05 3.96881041e-05 2.33321160e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:37 -3372.827155* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502846 Iterations: 229 Function evaluations: 453 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:44 -3372.827155* 0.0006 FIRE: 1 13:54:44 -3372.827155* 0.0005 FIRE: 2 13:54:44 -3372.827156* 0.0005 FIRE: 3 13:54:44 -3372.827157* 0.0004 FIRE: 4 13:54:44 -3372.827158* 0.0003 FIRE: 5 13:54:44 -3372.827158* 0.0003 FIRE: 6 13:54:44 -3372.827159* 0.0004 FIRE: 7 13:54:44 -3372.827160* 0.0005 FIRE: 8 13:54:44 -3372.827160* 0.0005 FIRE: 9 13:54:44 -3372.827161* 0.0004 FIRE: 10 13:54:44 -3372.827161* 0.0002 FIRE: 11 13:54:44 -3372.827161* 0.0001 FIRE: 12 13:54:44 -3372.827161* 0.0001 FIRE: 13 13:54:44 -3372.827161* 0.0001 FIRE: 14 13:54:44 -3372.827161* 0.0001 FIRE: 15 13:54:44 -3372.827161* 0.0001 FIRE: 16 13:54:44 -3372.827161* 0.0001 FIRE: 17 13:54:44 -3372.827161* 0.0001 FIRE: 18 13:54:44 -3372.827161* 0.0000 FIRE: 19 13:54:44 -3372.827162* 0.0001 FIRE: 20 13:54:44 -3372.827162* 0.0001 Optimization terminated successfully. Current function value: 1.502839 Iterations: 300 Function evaluations: 612 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5028388420937517 Vacancy Formation Energy (unrelaxed): 1.5423804540473611 Unrelaxed Cell Volume: 12705.64812959188 Relaxed Cell Volume: 12701.714827732021 Relaxation Volume: 3.933301859859057 Relaxed Cell Vector: [23.332116502878918, -1.560068500438399e-07, 23.332116014199112, -4.987275398868063e-07, 6.028264778075174e-07, 23.33211615586091] Unrelaxed Cell Vector: [23.33452373743057, 0.0, 23.33452373743057, 0.0, 0.0, 23.33452373743057] Relaxed Cell: [[ 2.33321165e+01 0.00000000e+00 0.00000000e+00] [-1.56006850e-07 2.33321160e+01 0.00000000e+00] [-4.98727540e-07 6.02826478e-07 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: [1.5021450571050536, 1.5026392222687264, 1.5028388420937517] Relaxation Volume By Size: [3.937056956512606, 3.9357358645884233, 3.933301859859057] [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, -0.06480855]), 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: [3.93705696 3.93573586] Fitting Results: (array([3.9343498 , 0.17325796]), 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, -0.05922786]), 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: [3.93573586 3.93330186] Fitting Results: (array([3.92995845, 0.72217723]), 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([1.08030725e-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: [3.93705696 3.93573586 3.93330186] Fitting Results: (array([3.93241843, 0.31284699]), array([1.04517518e-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, -0.03502409, -0.09847434]), 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: [3.93705696 3.93573586 3.93330186] Fitting Results: (array([ 3.92641047, 3.10287282, -9.68598952]), 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, -0.04841803, -0.19035152]), 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: [3.93705696 3.93573586 3.93330186] Fitting Results: (array([ 3.92744375, 1.78543772, -18.72307766]), 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, -0.05281771, -0.5075487 ]), 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: [3.93705696 3.93573586 3.93330186] Fitting Results: (array([ 3.92810946, 1.35268324, -49.92276309]), 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: [[1.503157690637169, 1.503113045150106], [1.5031380550601887], [1.503076973961881], [1.5030874790124311], [1.5030942470502882]] Relaxation Volume Fits By Size: [[3.934349800930262, 3.929958446769268], [3.932418434999515], [3.926410465261711], [3.9274437476935047], [3.928109455543586]] [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" 7.034721875243762e-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" 1.503113045150106 "source-unit" "eV" "source-std-uncert-value" 3.6750754166774155e-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" 3.929958446769268 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0036958430552968265 } "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" ] } } ]