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 model_Nb_PF_cubicsplines__MO_218026715338_001 [3.30079996586] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.50399983 0. 0. ] [ 0. 16.50399983 0. ] [ 0. 0. 16.50399983]] Unrelaxed Cell Vector: [16.5039998293, 0.0, 16.5039998293, 0.0, 0.0, 16.5039998293] Unrelaxed Cell Energy: -1892.50001159 Energy of Unrelaxed Cell With Vacancy: -1892.50001159 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:10 -1881.861970 0.2214 FIRE: 1 22:01:10 -1881.868531 0.2156 FIRE: 2 22:01:10 -1881.880820 0.2014 FIRE: 3 22:01:10 -1881.896971 0.1737 FIRE: 4 22:01:10 -1881.913872 0.1268 FIRE: 5 22:01:10 -1881.927386 0.0612 FIRE: 6 22:01:10 -1881.934498 0.0372 FIRE: 7 22:01:10 -1881.935459 0.0477 FIRE: 8 22:01:10 -1881.935592 0.0467 FIRE: 9 22:01:10 -1881.935847 0.0449 FIRE: 10 22:01:10 -1881.936201 0.0421 FIRE: 11 22:01:10 -1881.936624 0.0384 FIRE: 12 22:01:10 -1881.937080 0.0340 FIRE: 13 22:01:10 -1881.937530 0.0289 FIRE: 14 22:01:10 -1881.937938 0.0232 FIRE: 15 22:01:10 -1881.938304 0.0163 FIRE: 16 22:01:10 -1881.938573 0.0094 FIRE: 17 22:01:10 -1881.938696 0.0084 FIRE: 18 22:01:10 -1881.938665 0.0092 FIRE: 19 22:01:10 -1881.938671 0.0091 FIRE: 20 22:01:10 -1881.938681 0.0089 FIRE: 21 22:01:11 -1881.938696 0.0086 FIRE: 22 22:01:11 -1881.938715 0.0082 FIRE: 23 22:01:11 -1881.938736 0.0077 FIRE: 24 22:01:11 -1881.938759 0.0071 FIRE: 25 22:01:11 -1881.938782 0.0064 FIRE: 26 22:01:11 -1881.938806 0.0056 FIRE: 27 22:01:11 -1881.938829 0.0045 FIRE: 28 22:01:11 -1881.938848 0.0033 FIRE: 29 22:01:11 -1881.938861 0.0021 FIRE: 30 22:01:11 -1881.938864 0.0035 FIRE: 31 22:01:11 -1881.938864 0.0035 FIRE: 32 22:01:11 -1881.938865 0.0034 FIRE: 33 22:01:11 -1881.938865 0.0033 FIRE: 34 22:01:11 -1881.938866 0.0031 FIRE: 35 22:01:11 -1881.938867 0.0030 FIRE: 36 22:01:11 -1881.938867 0.0028 FIRE: 37 22:01:11 -1881.938868 0.0025 FIRE: 38 22:01:11 -1881.938869 0.0022 FIRE: 39 22:01:11 -1881.938870 0.0019 FIRE: 40 22:01:11 -1881.938871 0.0015 FIRE: 41 22:01:11 -1881.938873 0.0011 FIRE: 42 22:01:11 -1881.938874 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.989273 Iterations: 261 Function evaluations: 514 Current VFE: 2.98927272338 Energy of Supercell: -1892.50001159 Unrelaxed Cell Volume: 4495.39265258 Current Relaxed Cell Volume: 4491.54361921 Current Relaxation Volume: 3.84903336336 Current Cell: [[ 1.64992889e+01 0.00000000e+00 0.00000000e+00] [-3.98599907e-06 1.64992882e+01 0.00000000e+00] [ 2.85490328e-05 1.23244453e-04 1.64992874e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:19 -1881.940739 0.0043 FIRE: 1 22:01:19 -1881.940741 0.0039 FIRE: 2 22:01:19 -1881.940745 0.0030 FIRE: 3 22:01:19 -1881.940749 0.0019 FIRE: 4 22:01:19 -1881.940751 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.989260 Iterations: 206 Function evaluations: 427 Current VFE: 2.9892599436 Energy of Supercell: -1892.50001159 Unrelaxed Cell Volume: 4495.39265258 Current Relaxed Cell Volume: 4491.51888154 Current Relaxation Volume: 3.87377103414 Current Cell: [[ 1.64992580e+01 0.00000000e+00 0.00000000e+00] [-5.39413019e-06 1.64992579e+01 0.00000000e+00] [ 3.45131945e-05 4.13027872e-06 1.64992577e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:26 -1881.940752 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.989260 Iterations: 155 Function evaluations: 348 Step Time Energy fmax FIRE: 0 22:01:32 -1881.940752 0.0007 FIRE: 1 22:01:32 -1881.940752 0.0006 FIRE: 2 22:01:32 -1881.940752 0.0006 FIRE: 3 22:01:32 -1881.940753 0.0005 FIRE: 4 22:01:32 -1881.940753 0.0004 FIRE: 5 22:01:32 -1881.940753 0.0003 FIRE: 6 22:01:32 -1881.940754 0.0002 FIRE: 7 22:01:32 -1881.940754 0.0002 FIRE: 8 22:01:32 -1881.940754 0.0002 FIRE: 9 22:01:32 -1881.940754 0.0002 FIRE: 10 22:01:32 -1881.940754 0.0002 FIRE: 11 22:01:32 -1881.940754 0.0002 FIRE: 12 22:01:32 -1881.940754 0.0001 FIRE: 13 22:01:32 -1881.940754 0.0001 FIRE: 14 22:01:32 -1881.940754 0.0001 FIRE: 15 22:01:32 -1881.940754 0.0001 FIRE: 16 22:01:32 -1881.940754 0.0001 FIRE: 17 22:01:32 -1881.940754 0.0001 FIRE: 18 22:01:32 -1881.940754 0.0001 FIRE: 19 22:01:32 -1881.940754 0.0001 Optimization terminated successfully. Current function value: 2.989258 Iterations: 213 Function evaluations: 477 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.98925782257 Vacancy Formation Energy (unrelaxed): 3.06804153662 Unrelaxed Cell Volume: 4495.39265258 Relaxed Cell Volume: 4491.51888154 Relaxation Volume: 3.87377103414 Relaxed Cell Vector: [16.499244969597953, -5.583255800264304e-06, 16.4992446507153, 3.348330356282486e-05, 4.189834012563618e-06, 16.49924599689451] Unrelaxed Cell Vector: [16.5039998293, 0.0, 16.5039998293, 0.0, 0.0, 16.5039998293] Relaxed Cell: [[ 1.64992450e+01 0.00000000e+00 0.00000000e+00] [-5.58325580e-06 1.64992447e+01 0.00000000e+00] [ 3.34833036e-05 4.18983401e-06 1.64992460e+01]] Unrelaxed Cell: [[16.50399983 0. 0. ] [ 0. 16.50399983 0. ] [ 0. 0. 16.50399983]] Supercell Size: 6 Unrelaxed Cell: [[19.8047998 0. 0. ] [ 0. 19.8047998 0. ] [ 0. 0. 19.8047998]] Unrelaxed Cell Vector: [19.80479979516, 0.0, 19.80479979516, 0.0, 0.0, 19.80479979516] Unrelaxed Cell Energy: -3270.24002003 Energy of Unrelaxed Cell With Vacancy: -3270.24002003 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:38 -3259.601978 0.2214 FIRE: 1 22:01:38 -3259.608539 0.2156 FIRE: 2 22:01:38 -3259.620829 0.2014 FIRE: 3 22:01:38 -3259.636984 0.1737 FIRE: 4 22:01:39 -3259.653901 0.1268 FIRE: 5 22:01:39 -3259.667462 0.0611 FIRE: 6 22:01:39 -3259.674698 0.0374 FIRE: 7 22:01:39 -3259.675933 0.0476 FIRE: 8 22:01:39 -3259.676081 0.0466 FIRE: 9 22:01:39 -3259.676365 0.0447 FIRE: 10 22:01:39 -3259.676761 0.0419 FIRE: 11 22:01:39 -3259.677239 0.0382 FIRE: 12 22:01:39 -3259.677758 0.0337 FIRE: 13 22:01:39 -3259.678279 0.0286 FIRE: 14 22:01:39 -3259.678764 0.0228 FIRE: 15 22:01:39 -3259.679216 0.0159 FIRE: 16 22:01:39 -3259.679579 0.0105 FIRE: 17 22:01:39 -3259.679794 0.0099 FIRE: 18 22:01:39 -3259.679841 0.0096 FIRE: 19 22:01:39 -3259.679847 0.0095 FIRE: 20 22:01:39 -3259.679858 0.0093 FIRE: 21 22:01:39 -3259.679875 0.0090 FIRE: 22 22:01:39 -3259.679896 0.0086 FIRE: 23 22:01:39 -3259.679920 0.0081 FIRE: 24 22:01:39 -3259.679946 0.0075 FIRE: 25 22:01:39 -3259.679973 0.0069 FIRE: 26 22:01:39 -3259.680003 0.0061 FIRE: 27 22:01:39 -3259.680034 0.0051 FIRE: 28 22:01:39 -3259.680063 0.0040 FIRE: 29 22:01:39 -3259.680089 0.0030 FIRE: 30 22:01:39 -3259.680108 0.0039 FIRE: 31 22:01:39 -3259.680121 0.0044 FIRE: 32 22:01:39 -3259.680128 0.0044 FIRE: 33 22:01:39 -3259.680133 0.0039 FIRE: 34 22:01:39 -3259.680139 0.0036 FIRE: 35 22:01:39 -3259.680146 0.0039 FIRE: 36 22:01:39 -3259.680150 0.0035 FIRE: 37 22:01:39 -3259.680150 0.0034 FIRE: 38 22:01:39 -3259.680152 0.0032 FIRE: 39 22:01:39 -3259.680154 0.0030 FIRE: 40 22:01:39 -3259.680157 0.0027 FIRE: 41 22:01:39 -3259.680160 0.0024 FIRE: 42 22:01:39 -3259.680163 0.0019 FIRE: 43 22:01:39 -3259.680166 0.0015 FIRE: 44 22:01:39 -3259.680168 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.988792 Iterations: 273 Function evaluations: 526 Current VFE: 2.98879163189 Energy of Supercell: -3270.24002003 Unrelaxed Cell Volume: 7768.03850365 Current Relaxed Cell Volume: 7764.18618858 Current Relaxation Volume: 3.8523150692 Current Cell: [[ 1.98015248e+01 0.00000000e+00 0.00000000e+00] [ 5.95041176e-05 1.98015267e+01 0.00000000e+00] [-5.19736987e-06 8.62039969e-05 1.98015247e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:51 -3259.681228 0.0034 FIRE: 1 22:01:51 -3259.681230 0.0031 FIRE: 2 22:01:51 -3259.681233 0.0026 FIRE: 3 22:01:51 -3259.681236 0.0019 FIRE: 4 22:01:51 -3259.681240 0.0011 FIRE: 5 22:01:51 -3259.681242 0.0011 FIRE: 6 22:01:51 -3259.681244 0.0011 FIRE: 7 22:01:51 -3259.681245 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.988774 Iterations: 247 Function evaluations: 487 Current VFE: 2.98877442116 Energy of Supercell: -3270.24002003 Unrelaxed Cell Volume: 7768.03850365 Current Relaxed Cell Volume: 7764.14514025 Current Relaxation Volume: 3.89336340176 Current Cell: [[ 1.98014915e+01 0.00000000e+00 0.00000000e+00] [ 6.69719322e-05 1.98014891e+01 0.00000000e+00] [-7.17717685e-06 1.02289477e-05 1.98014908e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:03 -3259.681246 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.988774 Iterations: 176 Function evaluations: 382 Step Time Energy fmax FIRE: 0 22:02:13 -3259.681246 0.0009 FIRE: 1 22:02:13 -3259.681246 0.0008 FIRE: 2 22:02:13 -3259.681246 0.0006 FIRE: 3 22:02:13 -3259.681246 0.0004 FIRE: 4 22:02:13 -3259.681247 0.0002 FIRE: 5 22:02:13 -3259.681247 0.0004 FIRE: 6 22:02:13 -3259.681247 0.0005 FIRE: 7 22:02:13 -3259.681247 0.0005 FIRE: 8 22:02:13 -3259.681247 0.0005 FIRE: 9 22:02:13 -3259.681247 0.0004 FIRE: 10 22:02:13 -3259.681247 0.0004 FIRE: 11 22:02:13 -3259.681247 0.0003 FIRE: 12 22:02:13 -3259.681247 0.0002 FIRE: 13 22:02:13 -3259.681247 0.0001 FIRE: 14 22:02:13 -3259.681247 0.0001 FIRE: 15 22:02:13 -3259.681247 0.0001 FIRE: 16 22:02:13 -3259.681247 0.0002 FIRE: 17 22:02:13 -3259.681247 0.0002 FIRE: 18 22:02:13 -3259.681247 0.0001 FIRE: 19 22:02:13 -3259.681247 0.0001 Optimization terminated successfully. Current function value: 2.988773 Iterations: 247 Function evaluations: 523 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.98877300203 Vacancy Formation Energy (unrelaxed): 3.06804153663 Unrelaxed Cell Volume: 7768.03850365 Relaxed Cell Volume: 7764.14514025 Relaxation Volume: 3.89336340176 Relaxed Cell Vector: [19.801490916938604, 3.652942723903639e-07, 19.801491670581456, -9.720461822533281e-06, 1.4408298040768638e-05, 19.80149063430878] Unrelaxed Cell Vector: [19.80479979516, 0.0, 19.80479979516, 0.0, 0.0, 19.80479979516] Relaxed Cell: [[ 1.98014909e+01 0.00000000e+00 0.00000000e+00] [ 3.65294272e-07 1.98014917e+01 0.00000000e+00] [-9.72046182e-06 1.44082980e-05 1.98014906e+01]] Unrelaxed Cell: [[19.8047998 0. 0. ] [ 0. 19.8047998 0. ] [ 0. 0. 19.8047998]] Supercell Size: 7 Unrelaxed Cell: [[23.10559976 0. 0. ] [ 0. 23.10559976 0. ] [ 0. 0. 23.10559976]] Unrelaxed Cell Vector: [23.10559976102, 0.0, 23.10559976102, 0.0, 0.0, 23.10559976102] Unrelaxed Cell Energy: -5193.0200318 Energy of Unrelaxed Cell With Vacancy: -5193.0200318 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:26 -5182.381990 0.2214 FIRE: 1 22:02:26 -5182.388551 0.2156 FIRE: 2 22:02:26 -5182.400841 0.2014 FIRE: 3 22:02:26 -5182.416996 0.1737 FIRE: 4 22:02:26 -5182.433914 0.1268 FIRE: 5 22:02:26 -5182.447479 0.0611 FIRE: 6 22:02:26 -5182.454727 0.0374 FIRE: 7 22:02:26 -5182.456000 0.0476 FIRE: 8 22:02:27 -5182.456152 0.0466 FIRE: 9 22:02:27 -5182.456443 0.0447 FIRE: 10 22:02:27 -5182.456849 0.0419 FIRE: 11 22:02:27 -5182.457340 0.0382 FIRE: 12 22:02:27 -5182.457877 0.0337 FIRE: 13 22:02:27 -5182.458420 0.0286 FIRE: 14 22:02:27 -5182.458930 0.0228 FIRE: 15 22:02:27 -5182.459416 0.0159 FIRE: 16 22:02:27 -5182.459821 0.0104 FIRE: 17 22:02:27 -5182.460092 0.0099 FIRE: 18 22:02:27 -5182.460203 0.0095 FIRE: 19 22:02:27 -5182.460210 0.0094 FIRE: 20 22:02:27 -5182.460223 0.0092 FIRE: 21 22:02:27 -5182.460241 0.0089 FIRE: 22 22:02:27 -5182.460265 0.0085 FIRE: 23 22:02:27 -5182.460293 0.0080 FIRE: 24 22:02:27 -5182.460323 0.0075 FIRE: 25 22:02:27 -5182.460355 0.0069 FIRE: 26 22:02:27 -5182.460391 0.0061 FIRE: 27 22:02:27 -5182.460429 0.0052 FIRE: 28 22:02:27 -5182.460467 0.0041 FIRE: 29 22:02:27 -5182.460503 0.0039 FIRE: 30 22:02:27 -5182.460536 0.0046 FIRE: 31 22:02:27 -5182.460563 0.0051 FIRE: 32 22:02:27 -5182.460587 0.0050 FIRE: 33 22:02:27 -5182.460609 0.0044 FIRE: 34 22:02:27 -5182.460632 0.0037 FIRE: 35 22:02:27 -5182.460653 0.0032 FIRE: 36 22:02:27 -5182.460666 0.0028 FIRE: 37 22:02:27 -5182.460661 0.0034 FIRE: 38 22:02:27 -5182.460662 0.0033 FIRE: 39 22:02:27 -5182.460664 0.0031 FIRE: 40 22:02:27 -5182.460665 0.0028 FIRE: 41 22:02:27 -5182.460668 0.0024 FIRE: 42 22:02:28 -5182.460670 0.0020 FIRE: 43 22:02:28 -5182.460673 0.0015 FIRE: 44 22:02:28 -5182.460675 0.0011 FIRE: 45 22:02:28 -5182.460677 0.0012 FIRE: 46 22:02:28 -5182.460679 0.0015 FIRE: 47 22:02:28 -5182.460681 0.0016 FIRE: 48 22:02:28 -5182.460682 0.0015 FIRE: 49 22:02:28 -5182.460683 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.988678 Iterations: 262 Function evaluations: 515 Current VFE: 2.98867762639 Energy of Supercell: -5193.0200318 Unrelaxed Cell Volume: 12335.3574387 Current Relaxed Cell Volume: 12331.4721254 Current Relaxation Volume: 3.88531327269 Current Cell: [[2.31031766e+01 0.00000000e+00 0.00000000e+00] [1.08163218e-04 2.31031727e+01 0.00000000e+00] [1.39643422e-05 6.10743947e-07 2.31031716e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:48 -5182.461354 0.0022 FIRE: 1 22:02:48 -5182.461355 0.0020 FIRE: 2 22:02:48 -5182.461356 0.0016 FIRE: 3 22:02:48 -5182.461357 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.988675 Iterations: 180 Function evaluations: 390 Current VFE: 2.98867499344 Energy of Supercell: -5193.0200318 Unrelaxed Cell Volume: 12335.3574387 Current Relaxed Cell Volume: 12331.4634874 Current Relaxation Volume: 3.89395127416 Current Cell: [[2.31031697e+01 0.00000000e+00 0.00000000e+00] [1.15486718e-06 2.31031674e+01 0.00000000e+00] [1.76135446e-05 8.87369140e-07 2.31031677e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:03 -5182.461357 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.988675 Iterations: 131 Function evaluations: 312 Step Time Energy fmax FIRE: 0 22:03:15 -5182.461357 0.0010 FIRE: 1 22:03:15 -5182.461357 0.0009 FIRE: 2 22:03:15 -5182.461357 0.0007 FIRE: 3 22:03:15 -5182.461358 0.0005 FIRE: 4 22:03:15 -5182.461358 0.0003 FIRE: 5 22:03:15 -5182.461358 0.0002 FIRE: 6 22:03:15 -5182.461358 0.0003 FIRE: 7 22:03:15 -5182.461358 0.0003 FIRE: 8 22:03:15 -5182.461358 0.0004 FIRE: 9 22:03:15 -5182.461358 0.0004 FIRE: 10 22:03:15 -5182.461358 0.0003 FIRE: 11 22:03:15 -5182.461358 0.0003 FIRE: 12 22:03:15 -5182.461358 0.0003 FIRE: 13 22:03:15 -5182.461358 0.0002 FIRE: 14 22:03:15 -5182.461358 0.0002 FIRE: 15 22:03:15 -5182.461358 0.0001 FIRE: 16 22:03:15 -5182.461358 0.0001 FIRE: 17 22:03:15 -5182.461358 0.0000 FIRE: 18 22:03:15 -5182.461358 0.0001 FIRE: 19 22:03:15 -5182.461358 0.0001 Optimization terminated successfully. Current function value: 2.988673 Iterations: 176 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.98867334408 Vacancy Formation Energy (unrelaxed): 3.06804153663 Unrelaxed Cell Volume: 12335.3574387 Relaxed Cell Volume: 12331.4634874 Relaxation Volume: 3.89395127416 Relaxed Cell Vector: [23.103161038062467, 1.184434674980897e-06, 23.103161022785624, 1.760343810925743e-05, 9.143518490113918e-07, 23.103161707390434] Unrelaxed Cell Vector: [23.10559976102, 0.0, 23.10559976102, 0.0, 0.0, 23.10559976102] Relaxed Cell: [[2.31031610e+01 0.00000000e+00 0.00000000e+00] [1.18443467e-06 2.31031610e+01 0.00000000e+00] [1.76034381e-05 9.14351849e-07 2.31031617e+01]] Unrelaxed Cell: [[23.10559976 0. 0. ] [ 0. 23.10559976 0. ] [ 0. 0. 23.10559976]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.0680415366175566, 3.0680415366259695, 3.0680415366314264] Formation Energy By Size: [2.9892578225701527, 2.9887730020300296, 2.9886733440835087] Relaxation Volume By Size: [3.8737710341392813, 3.893363401755778, 3.8939512741617364] [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: [3.06804154 3.06804154] Fitting Results: (array([ 3.06804154e+00, -2.49621926e-09]), 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: [2.98925782 2.988773 ] Fitting Results: (array([2.98810704, 0.14384785]), 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: [3.87377103 3.8933634 ] Fitting Results: (array([ 3.92027599, -5.81312006]), 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: [3.06804154 3.06804154] Fitting Results: (array([ 3.06804154e+00, -3.18345830e-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: [2.988773 2.98867334] Fitting Results: (array([2.98850385, 0.05813746]), 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: [3.8933634 3.89395127] Fitting Results: (array([ 3.89495112, -0.34294717]), 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: [3.06804154 3.06804154 3.06804154] Fitting Results: (array([ 3.06804154e+00, -2.69568778e-09]), array([3.9261534e-25]), 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: [2.98925782 2.988773 2.98867334] Fitting Results: (array([2.98828493, 0.11896921]), array([6.10722147e-09]), 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: [3.87377103 3.8933634 3.89395127] Fitting Results: (array([ 3.90892291, -4.22532584]), array([2.48759026e-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: [3.06804154 3.06804154 3.06804154] Fitting Results: (array([ 3.06804154e+00, -6.86917842e-09, 1.77916484e-08]), 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: [2.98925782 2.988773 2.98867334] Fitting Results: (array([ 2.98891985, -0.40155106, 2.21898512]), 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: [3.87377103 3.8933634 3.89395127] Fitting Results: (array([ 3.86840085, 28.995103 , -141.61914895]), 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: [3.06804154 3.06804154 3.06804154] Fitting Results: (array([ 3.06804154e+00, -4.86476924e-09, 4.17081856e-08]), 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: [2.98925782 2.988773 2.98867334] Fitting Results: (array([ 2.9888057 , -0.15155993, 5.20187006]), 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: [3.87377103 3.8933634 3.89395127] Fitting Results: (array([ 3.87568616, 13.04027321, -331.99159513]), 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: [3.06804154 3.06804154 3.06804154] Fitting Results: (array([ 3.06804154e+00, -4.20321278e-09, 1.35158356e-07]), 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: [2.98925782 2.988773 2.98867334] Fitting Results: (array([ 2.98873137, -0.06905021, 16.85703167]), 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: [3.87377103 3.8933634 3.89395127] Fitting Results: (array([ 3.88042998, 7.77437212, -1075.84248932]), 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([3.0680415366375264, 3.0680415366407074]) list([3.068041536638953]) list([3.068041536644042]) list([3.0680415366431277]) list([3.0680415366425327])] Formation Energy Fits By Size: [list([2.9881070397496416, 2.988503847103599]) list([2.9882849275228907]) list([2.988919854813394]) list([2.9888057036161073]) list([2.988731374256099])] Relaxation Volume Fits By Size: [list([3.920275994635581, 3.8949511201435243]) list([3.9089229148948386]) list([3.868400848498626]) list([3.875686158903167]) list([3.8804299765127586])] [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" 3.0680415366407074 "source-unit" "eV" "source-std-uncert-value" 1.6493568182374533e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.30079996586 "source-unit" "angstrom" } "host-b" { "source-value" 3.30079996586 "source-unit" "angstrom" } "host-c" { "source-value" 3.30079996586 "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" 7.5700000463596755 "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" 3.30079996586 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.30079996586 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.30079996586 "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" 2.988503847103599 "source-unit" "eV" "source-std-uncert-value" 0.00041601097940654395 } "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" 3.30079996586 "source-unit" "angstrom" } "host-b" { "source-value" 3.30079996586 "source-unit" "angstrom" } "host-c" { "source-value" 3.30079996586 "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" 7.5700000463596755 "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" 3.30079996586 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.30079996586 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.30079996586 "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" 3.8949511201435243 "source-unit" "angstrom^3" "source-std-uncert-value" 0.028800873078561124 } "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" 3.30079996586 "source-unit" "angstrom" } "host-b" { "source-value" 3.30079996586 "source-unit" "angstrom" } "host-c" { "source-value" 3.30079996586 "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" ] } } ] Using Nb potential atomic number is: 41.000000000000000