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: Nb bcc MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 [3.3024269565939903] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.51213478 0. 0. ] [ 0. 16.51213478 0. ] [ 0. 0. 16.51213478]] Unrelaxed Cell Vector: [16.51213478296995, 0.0, 16.51213478296995, 0.0, 0.0, 16.51213478296995] Unrelaxed Cell Energy: -1867.5791981085267 Energy of Unrelaxed Cell With Vacancy: -1867.5791981085267 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:41 -1857.157875* 0.4565 FIRE: 1 18:14:41 -1857.178146* 0.4363 FIRE: 2 18:14:41 -1857.215278* 0.3968 FIRE: 3 18:14:41 -1857.263085* 0.3399 FIRE: 4 18:14:41 -1857.313788* 0.2688 FIRE: 5 18:14:41 -1857.359545* 0.1878 FIRE: 6 18:14:41 -1857.394017* 0.1027 FIRE: 7 18:14:41 -1857.413643* 0.0372 FIRE: 8 18:14:41 -1857.418157* 0.0564 FIRE: 9 18:14:41 -1857.418389* 0.0554 FIRE: 10 18:14:41 -1857.418835* 0.0535 FIRE: 11 18:14:41 -1857.419463* 0.0506 FIRE: 12 18:14:41 -1857.420226* 0.0469 FIRE: 13 18:14:41 -1857.421068* 0.0424 FIRE: 14 18:14:41 -1857.421930* 0.0371 FIRE: 15 18:14:42 -1857.422750* 0.0312 FIRE: 16 18:14:42 -1857.423541* 0.0241 FIRE: 17 18:14:42 -1857.424203* 0.0157 FIRE: 18 18:14:42 -1857.424621* 0.0074 FIRE: 19 18:14:42 -1857.424708* 0.0095 FIRE: 20 18:14:42 -1857.424713* 0.0094 FIRE: 21 18:14:42 -1857.424723* 0.0091 FIRE: 22 18:14:42 -1857.424737* 0.0088 FIRE: 23 18:14:42 -1857.424755* 0.0084 FIRE: 24 18:14:42 -1857.424775* 0.0079 FIRE: 25 18:14:42 -1857.424798* 0.0072 FIRE: 26 18:14:42 -1857.424821* 0.0065 FIRE: 27 18:14:42 -1857.424847* 0.0057 FIRE: 28 18:14:42 -1857.424873* 0.0046 FIRE: 29 18:14:42 -1857.424898* 0.0034 FIRE: 30 18:14:42 -1857.424918* 0.0020 FIRE: 31 18:14:42 -1857.424930* 0.0011 FIRE: 32 18:14:42 -1857.424931* 0.0016 FIRE: 33 18:14:42 -1857.424931* 0.0016 FIRE: 34 18:14:42 -1857.424931* 0.0015 FIRE: 35 18:14:42 -1857.424932* 0.0015 FIRE: 36 18:14:42 -1857.424933* 0.0014 FIRE: 37 18:14:42 -1857.424933* 0.0014 FIRE: 38 18:14:42 -1857.424934* 0.0013 FIRE: 39 18:14:42 -1857.424935* 0.0012 FIRE: 40 18:14:42 -1857.424936* 0.0011 FIRE: 41 18:14:42 -1857.424937* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.671991 Iterations: 319 Function evaluations: 589 Current VFE: 2.671990567730518 Energy of Supercell: -1867.5791981085267 Unrelaxed Cell Volume: 4502.043374798997 Current Relaxed Cell Volume: 4492.027665990425 Current Relaxation Volume: 10.015708808572526 Current Cell: [[ 1.64998810e+01 0.00000000e+00 0.00000000e+00] [ 4.67792197e-05 1.64998805e+01 0.00000000e+00] [ 3.82155959e-05 -1.55848311e-05 1.64998809e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:50 -1857.436891* 0.0059 FIRE: 1 18:14:50 -1857.436895* 0.0057 FIRE: 2 18:14:50 -1857.436902* 0.0052 FIRE: 3 18:14:50 -1857.436912* 0.0046 FIRE: 4 18:14:50 -1857.436922* 0.0037 FIRE: 5 18:14:50 -1857.436932* 0.0028 FIRE: 6 18:14:50 -1857.436939* 0.0017 FIRE: 7 18:14:50 -1857.436943* 0.0006 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.671938 Iterations: 159 Function evaluations: 354 Current VFE: 2.6719380406821074 Energy of Supercell: -1867.5791981085267 Unrelaxed Cell Volume: 4502.043374798997 Current Relaxed Cell Volume: 4491.99116549588 Current Relaxation Volume: 10.052209303117706 Current Cell: [[ 1.64998358e+01 0.00000000e+00 0.00000000e+00] [ 4.65082771e-05 1.64998365e+01 0.00000000e+00] [ 3.85630403e-05 -1.59367334e-05 1.64998361e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:53 -1857.436943* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.671938 Iterations: 257 Function evaluations: 501 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:58 -1857.436943* 0.0006 FIRE: 1 18:14:58 -1857.436943* 0.0006 FIRE: 2 18:14:58 -1857.436944* 0.0005 FIRE: 3 18:14:58 -1857.436944* 0.0005 FIRE: 4 18:14:59 -1857.436945* 0.0004 FIRE: 5 18:14:59 -1857.436945* 0.0004 FIRE: 6 18:14:59 -1857.436945* 0.0003 FIRE: 7 18:14:59 -1857.436946* 0.0002 FIRE: 8 18:14:59 -1857.436946* 0.0001 FIRE: 9 18:14:59 -1857.436946* 0.0001 FIRE: 10 18:14:59 -1857.436946* 0.0001 FIRE: 11 18:14:59 -1857.436946* 0.0001 FIRE: 12 18:14:59 -1857.436946* 0.0001 FIRE: 13 18:14:59 -1857.436946* 0.0001 FIRE: 14 18:14:59 -1857.436946* 0.0001 FIRE: 15 18:14:59 -1857.436946* 0.0001 FIRE: 16 18:14:59 -1857.436946* 0.0000 FIRE: 17 18:14:59 -1857.436946* 0.0000 FIRE: 18 18:14:59 -1857.436946* 0.0000 FIRE: 19 18:14:59 -1857.436946* 0.0000 FIRE: 20 18:14:59 -1857.436946* 0.0000 Optimization terminated successfully. Current function value: 2.671936 Iterations: 290 Function evaluations: 584 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.6719356686051015 Vacancy Formation Energy (unrelaxed): 2.9510064590438105 Unrelaxed Cell Volume: 4502.043374798997 Relaxed Cell Volume: 4491.99116549588 Relaxation Volume: 10.052209303117706 Relaxed Cell Vector: [16.49983087555969, 7.120670481205237e-06, 16.49983104969275, 9.8851074741615e-06, -3.1805631695409595e-05, 16.499828926418427] Unrelaxed Cell Vector: [16.51213478296995, 0.0, 16.51213478296995, 0.0, 0.0, 16.51213478296995] Relaxed Cell: [[ 1.64998309e+01 0.00000000e+00 0.00000000e+00] [ 7.12067048e-06 1.64998310e+01 0.00000000e+00] [ 9.88510747e-06 -3.18056317e-05 1.64998289e+01]] Unrelaxed Cell: [[16.51213478 0. 0. ] [ 0. 16.51213478 0. ] [ 0. 0. 16.51213478]] Supercell Size: 6 Unrelaxed Cell: [[19.81456174 0. 0. ] [ 0. 19.81456174 0. ] [ 0. 0. 19.81456174]] Unrelaxed Cell Vector: [19.814561739563942, 0.0, 19.814561739563942, 0.0, 0.0, 19.814561739563942] Unrelaxed Cell Energy: -3227.176854331595 Energy of Unrelaxed Cell With Vacancy: -3227.176854331595 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:04 -3216.755531* 0.4565 FIRE: 1 18:15:04 -3216.775802* 0.4363 FIRE: 2 18:15:04 -3216.812935* 0.3968 FIRE: 3 18:15:04 -3216.860749* 0.3399 FIRE: 4 18:15:04 -3216.911474* 0.2688 FIRE: 5 18:15:04 -3216.957299* 0.1879 FIRE: 6 18:15:04 -3216.991940* 0.1029 FIRE: 7 18:15:04 -3217.011946* 0.0377 FIRE: 8 18:15:04 -3217.017326* 0.0558 FIRE: 9 18:15:04 -3217.017594* 0.0548 FIRE: 10 18:15:05 -3217.018112* 0.0528 FIRE: 11 18:15:05 -3217.018844* 0.0499 FIRE: 12 18:15:05 -3217.019741* 0.0462 FIRE: 13 18:15:05 -3217.020745* 0.0416 FIRE: 14 18:15:05 -3217.021789* 0.0362 FIRE: 15 18:15:05 -3217.022808* 0.0303 FIRE: 16 18:15:05 -3217.023833* 0.0231 FIRE: 17 18:15:05 -3217.024763* 0.0147 FIRE: 18 18:15:05 -3217.025474* 0.0080 FIRE: 19 18:15:05 -3217.025862* 0.0099 FIRE: 20 18:15:05 -3217.025903* 0.0141 FIRE: 21 18:15:05 -3217.025917* 0.0139 FIRE: 22 18:15:05 -3217.025943* 0.0136 FIRE: 23 18:15:05 -3217.025981* 0.0131 FIRE: 24 18:15:05 -3217.026028* 0.0125 FIRE: 25 18:15:05 -3217.026083* 0.0117 FIRE: 26 18:15:05 -3217.026141* 0.0108 FIRE: 27 18:15:05 -3217.026201* 0.0097 FIRE: 28 18:15:05 -3217.026265* 0.0085 FIRE: 29 18:15:05 -3217.026329* 0.0070 FIRE: 30 18:15:05 -3217.026387* 0.0052 FIRE: 31 18:15:05 -3217.026431* 0.0031 FIRE: 32 18:15:05 -3217.026455* 0.0021 FIRE: 33 18:15:05 -3217.026460* 0.0032 FIRE: 34 18:15:05 -3217.026461* 0.0032 FIRE: 35 18:15:05 -3217.026462* 0.0031 FIRE: 36 18:15:05 -3217.026465* 0.0030 FIRE: 37 18:15:05 -3217.026468* 0.0028 FIRE: 38 18:15:05 -3217.026472* 0.0027 FIRE: 39 18:15:05 -3217.026477* 0.0025 FIRE: 40 18:15:05 -3217.026481* 0.0022 FIRE: 41 18:15:05 -3217.026487* 0.0019 FIRE: 42 18:15:05 -3217.026492* 0.0017 FIRE: 43 18:15:05 -3217.026498* 0.0015 FIRE: 44 18:15:05 -3217.026503* 0.0012 FIRE: 45 18:15:05 -3217.026508* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.673092 Iterations: 272 Function evaluations: 525 Current VFE: 2.6730922185533927 Energy of Supercell: -3227.176854331595 Unrelaxed Cell Volume: 7779.530951652673 Current Relaxed Cell Volume: 7769.514182732134 Current Relaxation Volume: 10.016768920539107 Current Cell: [[1.98060538e+01 0.00000000e+00 0.00000000e+00] [3.57309465e-05 1.98060543e+01 0.00000000e+00] [8.35814192e-05 4.19450611e-05 1.98060533e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:13 -3217.033445* 0.0044 FIRE: 1 18:15:13 -3217.033448* 0.0042 FIRE: 2 18:15:13 -3217.033452* 0.0039 FIRE: 3 18:15:13 -3217.033458* 0.0034 FIRE: 4 18:15:13 -3217.033464* 0.0027 FIRE: 5 18:15:13 -3217.033471* 0.0020 FIRE: 6 18:15:13 -3217.033476* 0.0012 FIRE: 7 18:15:13 -3217.033480* 0.0007 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.673057 Iterations: 194 Function evaluations: 412 Current VFE: 2.673057386551136 Energy of Supercell: -3227.176854331595 Unrelaxed Cell Volume: 7779.530951652673 Current Relaxed Cell Volume: 7769.488795310291 Current Relaxation Volume: 10.042156342382441 Current Cell: [[1.98060324e+01 0.00000000e+00 0.00000000e+00] [4.73279268e-05 1.98060315e+01 0.00000000e+00] [7.39823791e-06 4.23009755e-05 1.98060329e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:19 -3217.033480* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.673057 Iterations: 212 Function evaluations: 436 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:25 -3217.033480* 0.0007 FIRE: 1 18:15:25 -3217.033480* 0.0006 FIRE: 2 18:15:25 -3217.033481* 0.0006 FIRE: 3 18:15:25 -3217.033481* 0.0005 FIRE: 4 18:15:25 -3217.033482* 0.0004 FIRE: 5 18:15:25 -3217.033483* 0.0004 FIRE: 6 18:15:25 -3217.033483* 0.0003 FIRE: 7 18:15:25 -3217.033484* 0.0003 FIRE: 8 18:15:25 -3217.033484* 0.0002 FIRE: 9 18:15:25 -3217.033484* 0.0001 FIRE: 10 18:15:25 -3217.033484* 0.0001 FIRE: 11 18:15:25 -3217.033484* 0.0001 FIRE: 12 18:15:25 -3217.033484* 0.0001 FIRE: 13 18:15:25 -3217.033484* 0.0001 FIRE: 14 18:15:25 -3217.033484* 0.0001 FIRE: 15 18:15:25 -3217.033484* 0.0001 FIRE: 16 18:15:25 -3217.033484* 0.0001 FIRE: 17 18:15:25 -3217.033484* 0.0001 FIRE: 18 18:15:25 -3217.033484* 0.0001 FIRE: 19 18:15:25 -3217.033484* 0.0001 FIRE: 20 18:15:25 -3217.033484* 0.0000 Optimization terminated successfully. Current function value: 2.673053 Iterations: 334 Function evaluations: 651 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.6730531053499362 Vacancy Formation Energy (unrelaxed): 2.951006459043583 Unrelaxed Cell Volume: 7779.530951652673 Relaxed Cell Volume: 7769.488795310291 Relaxation Volume: 10.042156342382441 Relaxed Cell Vector: [19.806027788143723, 2.3589585302366028e-07, 19.806026637735343, 1.735286693067352e-05, 1.3932971929132924e-06, 19.806026838505197] Unrelaxed Cell Vector: [19.814561739563942, 0.0, 19.814561739563942, 0.0, 0.0, 19.814561739563942] Relaxed Cell: [[1.98060278e+01 0.00000000e+00 0.00000000e+00] [2.35895853e-07 1.98060266e+01 0.00000000e+00] [1.73528669e-05 1.39329719e-06 1.98060268e+01]] Unrelaxed Cell: [[19.81456174 0. 0. ] [ 0. 19.81456174 0. ] [ 0. 0. 19.81456174]] Supercell Size: 7 Unrelaxed Cell: [[23.1169887 0. 0. ] [ 0. 23.1169887 0. ] [ 0. 0. 23.1169887]] Unrelaxed Cell Vector: [23.116988696157932, 0.0, 23.116988696157932, 0.0, 0.0, 23.116988696157932] Unrelaxed Cell Energy: -5124.637319609627 Energy of Unrelaxed Cell With Vacancy: -5124.637319609627 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:37 -5114.215996* 0.4565 FIRE: 1 18:15:37 -5114.236267* 0.4363 FIRE: 2 18:15:37 -5114.273401* 0.3968 FIRE: 3 18:15:37 -5114.321216* 0.3399 FIRE: 4 18:15:37 -5114.371946* 0.2688 FIRE: 5 18:15:37 -5114.417779* 0.1879 FIRE: 6 18:15:37 -5114.452443* 0.1029 FIRE: 7 18:15:37 -5114.472507* 0.0378 FIRE: 8 18:15:37 -5114.478067* 0.0557 FIRE: 9 18:15:37 -5114.478348* 0.0547 FIRE: 10 18:15:37 -5114.478891* 0.0528 FIRE: 11 18:15:37 -5114.479661* 0.0499 FIRE: 12 18:15:37 -5114.480611* 0.0461 FIRE: 13 18:15:37 -5114.481680* 0.0415 FIRE: 14 18:15:37 -5114.482804* 0.0361 FIRE: 15 18:15:37 -5114.483918* 0.0302 FIRE: 16 18:15:37 -5114.485065* 0.0230 FIRE: 17 18:15:38 -5114.486150* 0.0146 FIRE: 18 18:15:38 -5114.487059* 0.0082 FIRE: 19 18:15:38 -5114.487687* 0.0100 FIRE: 20 18:15:38 -5114.487996* 0.0141 FIRE: 21 18:15:38 -5114.488038* 0.0216 FIRE: 22 18:15:38 -5114.488063* 0.0213 FIRE: 23 18:15:38 -5114.488111* 0.0207 FIRE: 24 18:15:38 -5114.488179* 0.0199 FIRE: 25 18:15:38 -5114.488264* 0.0188 FIRE: 26 18:15:38 -5114.488360* 0.0174 FIRE: 27 18:15:38 -5114.488461* 0.0159 FIRE: 28 18:15:38 -5114.488563* 0.0141 FIRE: 29 18:15:38 -5114.488667* 0.0119 FIRE: 30 18:15:38 -5114.488767* 0.0094 FIRE: 31 18:15:38 -5114.488850* 0.0064 FIRE: 32 18:15:38 -5114.488905* 0.0031 FIRE: 33 18:15:38 -5114.488928* 0.0033 FIRE: 34 18:15:38 -5114.488926* 0.0044 FIRE: 35 18:15:38 -5114.488928* 0.0044 FIRE: 36 18:15:38 -5114.488933* 0.0043 FIRE: 37 18:15:38 -5114.488939* 0.0041 FIRE: 38 18:15:38 -5114.488948* 0.0039 FIRE: 39 18:15:38 -5114.488957* 0.0036 FIRE: 40 18:15:38 -5114.488967* 0.0032 FIRE: 41 18:15:38 -5114.488978* 0.0029 FIRE: 42 18:15:38 -5114.488989* 0.0024 FIRE: 43 18:15:38 -5114.489001* 0.0019 FIRE: 44 18:15:38 -5114.489012* 0.0015 FIRE: 45 18:15:38 -5114.489021* 0.0011 FIRE: 46 18:15:38 -5114.489026* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.673597 Iterations: 178 Function evaluations: 391 Current VFE: 2.673596923095829 Energy of Supercell: -5124.637319609627 Unrelaxed Cell Volume: 12353.60702044846 Current Relaxed Cell Volume: 12343.584760109887 Current Relaxation Volume: 10.022260338573687 Current Cell: [[ 2.31107350e+01 0.00000000e+00 0.00000000e+00] [-1.58652568e-05 2.31107356e+01 0.00000000e+00] [ 1.36883298e-04 -1.19568841e-05 2.31107360e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:45 -5114.493406* 0.0030 FIRE: 1 18:15:45 -5114.493408* 0.0029 FIRE: 2 18:15:45 -5114.493411* 0.0026 FIRE: 3 18:15:45 -5114.493415* 0.0023 FIRE: 4 18:15:45 -5114.493420* 0.0018 FIRE: 5 18:15:45 -5114.493425* 0.0013 FIRE: 6 18:15:45 -5114.493429* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.673574 Iterations: 167 Function evaluations: 370 Current VFE: 2.6735737185745165 Energy of Supercell: -5124.637319609627 Unrelaxed Cell Volume: 12353.60702044846 Current Relaxed Cell Volume: 12343.571449190284 Current Relaxation Volume: 10.035571258176788 Current Cell: [[ 2.31107270e+01 0.00000000e+00 0.00000000e+00] [-2.00404776e-05 2.31107271e+01 0.00000000e+00] [ 7.79215858e-07 -1.69569964e-05 2.31107276e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:52 -5114.493429* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.673574 Iterations: 199 Function evaluations: 399 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:59 -5114.493429* 0.0008 FIRE: 1 18:15:59 -5114.493430* 0.0007 FIRE: 2 18:15:59 -5114.493430* 0.0007 FIRE: 3 18:15:59 -5114.493432* 0.0007 FIRE: 4 18:15:59 -5114.493433* 0.0006 FIRE: 5 18:15:59 -5114.493435* 0.0005 FIRE: 6 18:15:59 -5114.493436* 0.0004 FIRE: 7 18:15:59 -5114.493438* 0.0003 FIRE: 8 18:15:59 -5114.493439* 0.0002 FIRE: 9 18:15:59 -5114.493440* 0.0001 FIRE: 10 18:15:59 -5114.493441* 0.0001 FIRE: 11 18:15:59 -5114.493441* 0.0002 FIRE: 12 18:15:59 -5114.493441* 0.0002 FIRE: 13 18:15:59 -5114.493441* 0.0002 FIRE: 14 18:15:59 -5114.493441* 0.0002 FIRE: 15 18:15:59 -5114.493441* 0.0002 FIRE: 16 18:15:59 -5114.493441* 0.0002 FIRE: 17 18:15:59 -5114.493441* 0.0001 FIRE: 18 18:15:59 -5114.493441* 0.0001 FIRE: 19 18:15:59 -5114.493441* 0.0001 FIRE: 20 18:15:59 -5114.493441* 0.0001 Optimization terminated successfully. Current function value: 2.673562 Iterations: 190 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.6735620151130206 Vacancy Formation Energy (unrelaxed): 2.951006459033124 Unrelaxed Cell Volume: 12353.60702044846 Relaxed Cell Volume: 12343.571449190284 Relaxation Volume: 10.035571258176788 Relaxed Cell Vector: [23.11072089487927, -1.9874362265116844e-05, 23.110721432008205, 7.959022037056e-07, -1.7321798250690983e-05, 23.110721724751276] Unrelaxed Cell Vector: [23.116988696157932, 0.0, 23.116988696157932, 0.0, 0.0, 23.116988696157932] Relaxed Cell: [[ 2.31107209e+01 0.00000000e+00 0.00000000e+00] [-1.98743623e-05 2.31107214e+01 0.00000000e+00] [ 7.95902204e-07 -1.73217983e-05 2.31107217e+01]] Unrelaxed Cell: [[23.1169887 0. 0. ] [ 0. 23.1169887 0. ] [ 0. 0. 23.1169887]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.9510064590438105, 2.951006459043583, 2.951006459033124] Formation Energy By Size: [2.6719356686051015, 2.6730531053499362, 2.6735620151130206] Relaxation Volume By Size: [10.052209303117706, 10.042156342382441, 10.035571258176788] [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: [2.95100646 2.95100646] Fitting Results: (array([2.95100646e+00, 6.74553130e-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: [2.67193567 2.67305311] Fitting Results: (array([ 2.67458805, -0.33154717]), 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: [10.0522093 10.04215634] Fitting Results: (array([10.02834733, 2.98274659]), 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: [2.95100646 2.95100646] Fitting Results: (array([2.95100646e+00, 6.10165896e-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: [2.67305311 2.67356202] Fitting Results: (array([ 2.67442756, -0.29688273]), 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: [10.04215634 10.03557126] Fitting Results: (array([10.02437143, 3.84154109]), 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: [2.95100646 2.95100646 2.95100646] Fitting Results: (array([2.95100646e+00, 1.81887119e-09]), array([3.02705103e-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: [2.67193567 2.67305311 2.67356202] Fitting Results: (array([ 2.6745161 , -0.32148533]), array([9.98953003e-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: [10.0522093 10.04215634 10.03557126] Fitting Results: (array([10.02656494, 3.23202371]), array([6.1313379e-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: [2.95100646 2.95100646 2.95100646] Fitting Results: (array([ 2.95100646e+00, 3.84647956e-08, -1.56222084e-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: [2.67193567 2.67305311 2.67356202] Fitting Results: (array([ 2.67425931, -0.11096776, -0.8974393 ]), 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: [10.0522093 10.04215634 10.03557126] Fitting Results: (array([ 10.02020315, 8.44749352, -22.23362015]), 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: [2.95100646 2.95100646 2.95100646] Fitting Results: (array([ 2.95100646e+00, 2.08647974e-08, -3.66224619e-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: [2.67193567 2.67305311 2.67356202] Fitting Results: (array([ 2.67430548, -0.21207338, -2.10382782]), 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: [10.0522093 10.04215634 10.03557126] Fitting Results: (array([ 10.02134691, 5.94265129, -52.12130614]), 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: [2.95100646 2.95100646 2.95100646] Fitting Results: (array([ 2.95100646e+00, 1.50559076e-08, -1.18677705e-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: [2.67193567 2.67305311 2.67356202] Fitting Results: (array([ 2.67433554, -0.24544335, -6.81760439]), 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: [10.0522093 10.04215634 10.03557126] Fitting Results: (array([ 10.02209167, 5.11592662, -168.90281733]), 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: [[2.951006459043271, 2.9510064590153346], [2.951006459030748], [2.9510064589860465], [2.951006458994083], [2.9510064589993172]] Formation Energy Fits By Size: [[2.6745880459335005, 2.674427562426613], [2.67451610156705], [2.6742593135887467], [2.6743054805366953], [2.67433554206716]] Relaxation Volume Fits By Size: [[10.028347330383452, 10.024371429921505], [10.02656494386067], [10.020203147179142], [10.021346910754827], [10.02209167048232]] [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" 2.9510064590153346 "source-unit" "eV" "source-std-uncert-value" 1.170346149596325e-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" 3.3024269565939903 "source-unit" "angstrom" } "host-b" { "source-value" 3.3024269565939903 "source-unit" "angstrom" } "host-c" { "source-value" 3.3024269565939903 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.470316792434204 "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" 3.3024269565939903 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.3024269565939903 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.3024269565939903 "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" [ "Nb" ] } } { "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" 2.674427562426613 "source-unit" "eV" "source-std-uncert-value" 0.00016865539556839895 } "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" 3.3024269565939903 "source-unit" "angstrom" } "host-b" { "source-value" 3.3024269565939903 "source-unit" "angstrom" } "host-c" { "source-value" 3.3024269565939903 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.470316792434204 "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" 3.3024269565939903 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.3024269565939903 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.3024269565939903 "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" [ "Nb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 10.024371429921505 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010303314802211229 } "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" 3.3024269565939903 "source-unit" "angstrom" } "host-b" { "source-value" 3.3024269565939903 "source-unit" "angstrom" } "host-c" { "source-value" 3.3024269565939903 "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" [ "Nb" ] } } ]