Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Fe bcc Tersoff_LAMMPS_Mueller_Erhart_Albe_Fe__MO_137964310702_001 [2.86019545048] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.30097725 0. 0. ] [ 0. 14.30097725 0. ] [ 0. 0. 14.30097725]] Unrelaxed Cell Vector: [14.3009772524, 0.0, 14.3009772524, 0.0, 0.0, 14.3009772524] Unrelaxed Cell Energy: -1070.00046682 Energy of Unrelaxed Cell With Vacancy: -1070.00046682 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:34 -1063.976133 0.3392 FIRE: 1 22:17:34 -1063.991930 0.3150 FIRE: 2 22:17:34 -1064.019574 0.2852 FIRE: 3 22:17:34 -1064.052688 0.2429 FIRE: 4 22:17:34 -1064.084850 0.1906 FIRE: 5 22:17:34 -1064.111676 0.1313 FIRE: 6 22:17:34 -1064.131387 0.0895 FIRE: 7 22:17:34 -1064.143647 0.0717 FIRE: 8 22:17:34 -1064.148478 0.0648 FIRE: 9 22:17:34 -1064.148875 0.0629 FIRE: 10 22:17:34 -1064.149631 0.0591 FIRE: 11 22:17:34 -1064.150674 0.0536 FIRE: 12 22:17:34 -1064.151908 0.0466 FIRE: 13 22:17:34 -1064.153220 0.0384 FIRE: 14 22:17:34 -1064.154498 0.0293 FIRE: 15 22:17:34 -1064.155641 0.0230 FIRE: 16 22:17:34 -1064.156653 0.0171 FIRE: 17 22:17:34 -1064.157400 0.0126 FIRE: 18 22:17:34 -1064.157780 0.0140 FIRE: 19 22:17:34 -1064.157792 0.0183 FIRE: 20 22:17:34 -1064.157811 0.0181 FIRE: 21 22:17:34 -1064.157847 0.0177 FIRE: 22 22:17:34 -1064.157899 0.0171 FIRE: 23 22:17:34 -1064.157962 0.0163 FIRE: 24 22:17:34 -1064.158034 0.0154 FIRE: 25 22:17:34 -1064.158110 0.0143 FIRE: 26 22:17:34 -1064.158185 0.0131 FIRE: 27 22:17:34 -1064.158264 0.0115 FIRE: 28 22:17:34 -1064.158338 0.0097 FIRE: 29 22:17:34 -1064.158400 0.0075 FIRE: 30 22:17:34 -1064.158442 0.0050 FIRE: 31 22:17:34 -1064.158461 0.0053 FIRE: 32 22:17:34 -1064.158462 0.0057 FIRE: 33 22:17:34 -1064.158463 0.0056 FIRE: 34 22:17:34 -1064.158467 0.0055 FIRE: 35 22:17:34 -1064.158472 0.0054 FIRE: 36 22:17:34 -1064.158478 0.0052 FIRE: 37 22:17:34 -1064.158485 0.0049 FIRE: 38 22:17:34 -1064.158492 0.0046 FIRE: 39 22:17:34 -1064.158500 0.0042 FIRE: 40 22:17:34 -1064.158508 0.0038 FIRE: 41 22:17:34 -1064.158517 0.0033 FIRE: 42 22:17:34 -1064.158525 0.0027 FIRE: 43 22:17:34 -1064.158532 0.0020 FIRE: 44 22:17:34 -1064.158536 0.0015 FIRE: 45 22:17:35 -1064.158539 0.0019 FIRE: 46 22:17:35 -1064.158540 0.0025 FIRE: 47 22:17:35 -1064.158542 0.0027 FIRE: 48 22:17:35 -1064.158544 0.0025 FIRE: 49 22:17:35 -1064.158547 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558517 Iterations: 366 Function evaluations: 667 Current VFE: 1.55851674207 Energy of Supercell: -1070.00046682 Unrelaxed Cell Volume: 2924.806556 Current Relaxed Cell Volume: 2920.45923968 Current Relaxation Volume: 4.34731632099 Current Cell: [[ 1.42938886e+01 0.00000000e+00 0.00000000e+00] [-9.72415879e-06 1.42938888e+01 0.00000000e+00] [-9.93251797e-06 2.93674783e-06 1.42938874e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:44 -1064.161948 0.0045 FIRE: 1 22:17:44 -1064.161951 0.0041 FIRE: 2 22:17:44 -1064.161954 0.0033 FIRE: 3 22:17:44 -1064.161958 0.0023 FIRE: 4 22:17:44 -1064.161961 0.0010 FIRE: 5 22:17:44 -1064.161962 0.0011 FIRE: 6 22:17:44 -1064.161962 0.0010 FIRE: 7 22:17:44 -1064.161962 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558503 Iterations: 153 Function evaluations: 339 Current VFE: 1.55850316317 Energy of Supercell: -1070.00046682 Unrelaxed Cell Volume: 2924.806556 Current Relaxed Cell Volume: 2920.44934031 Current Relaxation Volume: 4.35721568858 Current Cell: [[ 1.42938719e+01 0.00000000e+00 0.00000000e+00] [-9.90704275e-06 1.42938721e+01 0.00000000e+00] [-9.81975702e-06 3.00643266e-06 1.42938724e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:49 -1064.161962 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558503 Iterations: 164 Function evaluations: 366 Step Time Energy fmax FIRE: 0 22:17:55 -1064.161962 0.0010 FIRE: 1 22:17:55 -1064.161962 0.0008 FIRE: 2 22:17:55 -1064.161962 0.0006 FIRE: 3 22:17:56 -1064.161962 0.0004 FIRE: 4 22:17:56 -1064.161963 0.0004 FIRE: 5 22:17:56 -1064.161963 0.0005 FIRE: 6 22:17:56 -1064.161963 0.0005 FIRE: 7 22:17:56 -1064.161963 0.0004 FIRE: 8 22:17:56 -1064.161963 0.0002 FIRE: 9 22:17:56 -1064.161963 0.0001 FIRE: 10 22:17:56 -1064.161963 0.0001 FIRE: 11 22:17:56 -1064.161963 0.0001 FIRE: 12 22:17:56 -1064.161963 0.0001 FIRE: 13 22:17:56 -1064.161963 0.0001 FIRE: 14 22:17:56 -1064.161963 0.0001 FIRE: 15 22:17:56 -1064.161963 0.0001 FIRE: 16 22:17:56 -1064.161963 0.0001 FIRE: 17 22:17:56 -1064.161963 0.0001 FIRE: 18 22:17:56 -1064.161963 0.0001 FIRE: 19 22:17:56 -1064.161963 0.0001 Optimization terminated successfully. Current function value: 1.558502 Iterations: 264 Function evaluations: 561 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.55850205948 Vacancy Formation Energy (unrelaxed): 1.74433147573 Unrelaxed Cell Volume: 2924.806556 Relaxed Cell Volume: 2920.44934031 Relaxation Volume: 4.35721568858 Relaxed Cell Vector: [14.29386914853814, -9.836101575178176e-07, 14.293869920152678, -1.0565287627906044e-06, 5.796911789173723e-06, 14.293869815797162] Unrelaxed Cell Vector: [14.3009772524, 0.0, 14.3009772524, 0.0, 0.0, 14.3009772524] Relaxed Cell: [[ 1.42938691e+01 0.00000000e+00 0.00000000e+00] [-9.83610158e-07 1.42938699e+01 0.00000000e+00] [-1.05652876e-06 5.79691179e-06 1.42938698e+01]] Unrelaxed Cell: [[14.30097725 0. 0. ] [ 0. 14.30097725 0. ] [ 0. 0. 14.30097725]] Supercell Size: 6 Unrelaxed Cell: [[17.1611727 0. 0. ] [ 0. 17.1611727 0. ] [ 0. 0. 17.1611727]] Unrelaxed Cell Vector: [17.161172702880002, 0.0, 17.161172702880002, 0.0, 0.0, 17.161172702880002] Unrelaxed Cell Energy: -1848.96080666 Energy of Unrelaxed Cell With Vacancy: -1848.96080666 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:05 -1842.936473 0.3392 FIRE: 1 22:18:05 -1842.952270 0.3150 FIRE: 2 22:18:05 -1842.979915 0.2852 FIRE: 3 22:18:05 -1843.013031 0.2429 FIRE: 4 22:18:05 -1843.045196 0.1906 FIRE: 5 22:18:05 -1843.072023 0.1313 FIRE: 6 22:18:05 -1843.091740 0.0895 FIRE: 7 22:18:05 -1843.104015 0.0718 FIRE: 8 22:18:05 -1843.108879 0.0649 FIRE: 9 22:18:05 -1843.109278 0.0630 FIRE: 10 22:18:05 -1843.110038 0.0592 FIRE: 11 22:18:05 -1843.111088 0.0537 FIRE: 12 22:18:05 -1843.112332 0.0467 FIRE: 13 22:18:05 -1843.113660 0.0384 FIRE: 14 22:18:05 -1843.114961 0.0293 FIRE: 15 22:18:05 -1843.116136 0.0233 FIRE: 16 22:18:05 -1843.117200 0.0177 FIRE: 17 22:18:05 -1843.118031 0.0126 FIRE: 18 22:18:05 -1843.118549 0.0132 FIRE: 19 22:18:05 -1843.118764 0.0183 FIRE: 20 22:18:05 -1843.118788 0.0180 FIRE: 21 22:18:05 -1843.118834 0.0176 FIRE: 22 22:18:05 -1843.118900 0.0170 FIRE: 23 22:18:05 -1843.118983 0.0163 FIRE: 24 22:18:05 -1843.119077 0.0154 FIRE: 25 22:18:05 -1843.119178 0.0143 FIRE: 26 22:18:05 -1843.119282 0.0131 FIRE: 27 22:18:05 -1843.119393 0.0116 FIRE: 28 22:18:05 -1843.119505 0.0098 FIRE: 29 22:18:05 -1843.119611 0.0078 FIRE: 30 22:18:05 -1843.119702 0.0057 FIRE: 31 22:18:05 -1843.119773 0.0067 FIRE: 32 22:18:05 -1843.119829 0.0073 FIRE: 33 22:18:06 -1843.119878 0.0074 FIRE: 34 22:18:06 -1843.119931 0.0068 FIRE: 35 22:18:06 -1843.119990 0.0054 FIRE: 36 22:18:06 -1843.120045 0.0045 FIRE: 37 22:18:06 -1843.120072 0.0035 FIRE: 38 22:18:06 -1843.120074 0.0034 FIRE: 39 22:18:06 -1843.120078 0.0032 FIRE: 40 22:18:06 -1843.120083 0.0030 FIRE: 41 22:18:06 -1843.120090 0.0026 FIRE: 42 22:18:06 -1843.120096 0.0023 FIRE: 43 22:18:06 -1843.120102 0.0018 FIRE: 44 22:18:06 -1843.120107 0.0013 FIRE: 45 22:18:06 -1843.120111 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558716 Iterations: 355 Function evaluations: 652 Current VFE: 1.55871637015 Energy of Supercell: -1848.96080666 Unrelaxed Cell Volume: 5054.06572877 Current Relaxed Cell Volume: 5049.71217744 Current Relaxation Volume: 4.35355133374 Current Cell: [[1.71562435e+01 0.00000000e+00 0.00000000e+00] [3.07801286e-05 1.71562434e+01 0.00000000e+00] [3.90816516e-05 2.63732627e-05 1.71562444e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:21 -1843.122088 0.0018 FIRE: 1 22:18:21 -1843.122089 0.0016 FIRE: 2 22:18:21 -1843.122090 0.0010 FIRE: 3 22:18:21 -1843.122092 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558713 Iterations: 242 Function evaluations: 477 Current VFE: 1.55871292832 Energy of Supercell: -1848.96080666 Unrelaxed Cell Volume: 5054.06572877 Current Relaxed Cell Volume: 5049.71044296 Current Relaxation Volume: 4.35528581347 Current Cell: [[1.71562414e+01 0.00000000e+00 0.00000000e+00] [3.33275011e-07 1.71562422e+01 0.00000000e+00] [6.13376995e-07 3.76212179e-07 1.71562419e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:33 -1843.122092 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558713 Iterations: 116 Function evaluations: 282 Step Time Energy fmax FIRE: 0 22:18:40 -1843.122092 0.0006 FIRE: 1 22:18:40 -1843.122092 0.0006 FIRE: 2 22:18:40 -1843.122093 0.0006 FIRE: 3 22:18:40 -1843.122093 0.0005 FIRE: 4 22:18:40 -1843.122094 0.0004 FIRE: 5 22:18:40 -1843.122094 0.0003 FIRE: 6 22:18:40 -1843.122095 0.0003 FIRE: 7 22:18:40 -1843.122095 0.0003 FIRE: 8 22:18:40 -1843.122095 0.0002 FIRE: 9 22:18:40 -1843.122095 0.0002 FIRE: 10 22:18:40 -1843.122095 0.0002 FIRE: 11 22:18:40 -1843.122095 0.0002 FIRE: 12 22:18:40 -1843.122095 0.0002 FIRE: 13 22:18:40 -1843.122095 0.0002 FIRE: 14 22:18:40 -1843.122095 0.0002 FIRE: 15 22:18:41 -1843.122095 0.0001 FIRE: 16 22:18:41 -1843.122095 0.0001 FIRE: 17 22:18:41 -1843.122095 0.0001 FIRE: 18 22:18:41 -1843.122095 0.0001 FIRE: 19 22:18:41 -1843.122095 0.0000 Optimization terminated successfully. Current function value: 1.558709 Iterations: 160 Function evaluations: 401 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.55870942138 Vacancy Formation Energy (unrelaxed): 1.74433147573 Unrelaxed Cell Volume: 5054.06572877 Relaxed Cell Volume: 5049.71044296 Relaxation Volume: 4.35528581347 Relaxed Cell Vector: [17.15624139179522, 3.4015249235687025e-07, 17.156241000780817, 6.22350589637766e-07, 3.826395811840343e-07, 17.156241005403448] Unrelaxed Cell Vector: [17.161172702880002, 0.0, 17.161172702880002, 0.0, 0.0, 17.161172702880002] Relaxed Cell: [[1.71562414e+01 0.00000000e+00 0.00000000e+00] [3.40152492e-07 1.71562410e+01 0.00000000e+00] [6.22350590e-07 3.82639581e-07 1.71562410e+01]] Unrelaxed Cell: [[17.1611727 0. 0. ] [ 0. 17.1611727 0. ] [ 0. 0. 17.1611727]] Supercell Size: 7 Unrelaxed Cell: [[20.02136815 0. 0. ] [ 0. 20.02136815 0. ] [ 0. 0. 20.02136815]] Unrelaxed Cell Vector: [20.02136815336, 0.0, 20.02136815336, 0.0, 0.0, 20.02136815336] Unrelaxed Cell Energy: -2936.08128094 Energy of Unrelaxed Cell With Vacancy: -2936.08128094 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:52 -2930.056948 0.3392 FIRE: 1 22:18:52 -2930.072744 0.3150 FIRE: 2 22:18:52 -2930.100389 0.2852 FIRE: 3 22:18:52 -2930.133506 0.2429 FIRE: 4 22:18:52 -2930.165670 0.1906 FIRE: 5 22:18:52 -2930.192498 0.1313 FIRE: 6 22:18:52 -2930.212216 0.0895 FIRE: 7 22:18:52 -2930.224493 0.0718 FIRE: 8 22:18:52 -2930.229362 0.0649 FIRE: 9 22:18:52 -2930.229761 0.0630 FIRE: 10 22:18:52 -2930.230522 0.0592 FIRE: 11 22:18:52 -2930.231573 0.0537 FIRE: 12 22:18:52 -2930.232819 0.0467 FIRE: 13 22:18:52 -2930.234149 0.0384 FIRE: 14 22:18:52 -2930.235452 0.0293 FIRE: 15 22:18:52 -2930.236631 0.0234 FIRE: 16 22:18:52 -2930.237701 0.0177 FIRE: 17 22:18:52 -2930.238543 0.0126 FIRE: 18 22:18:52 -2930.239078 0.0131 FIRE: 19 22:18:52 -2930.239325 0.0183 FIRE: 20 22:18:52 -2930.239394 0.0253 FIRE: 21 22:18:53 -2930.239432 0.0250 FIRE: 22 22:18:53 -2930.239505 0.0243 FIRE: 23 22:18:53 -2930.239610 0.0233 FIRE: 24 22:18:53 -2930.239738 0.0219 FIRE: 25 22:18:53 -2930.239882 0.0203 FIRE: 26 22:18:53 -2930.240034 0.0184 FIRE: 27 22:18:53 -2930.240185 0.0163 FIRE: 28 22:18:53 -2930.240340 0.0138 FIRE: 29 22:18:53 -2930.240487 0.0107 FIRE: 30 22:18:53 -2930.240612 0.0073 FIRE: 31 22:18:53 -2930.240703 0.0055 FIRE: 32 22:18:53 -2930.240757 0.0067 FIRE: 33 22:18:53 -2930.240788 0.0072 FIRE: 34 22:18:53 -2930.240815 0.0081 FIRE: 35 22:18:53 -2930.240860 0.0081 FIRE: 36 22:18:53 -2930.240927 0.0085 FIRE: 37 22:18:53 -2930.241004 0.0075 FIRE: 38 22:18:53 -2930.241058 0.0050 FIRE: 39 22:18:53 -2930.241055 0.0038 FIRE: 40 22:18:53 -2930.241060 0.0037 FIRE: 41 22:18:53 -2930.241069 0.0034 FIRE: 42 22:18:53 -2930.241080 0.0030 FIRE: 43 22:18:53 -2930.241092 0.0025 FIRE: 44 22:18:53 -2930.241103 0.0019 FIRE: 45 22:18:53 -2930.241112 0.0018 FIRE: 46 22:18:53 -2930.241118 0.0018 FIRE: 47 22:18:53 -2930.241121 0.0017 FIRE: 48 22:18:53 -2930.241124 0.0017 FIRE: 49 22:18:53 -2930.241126 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558904 Iterations: 312 Function evaluations: 586 Current VFE: 1.55890431425 Energy of Supercell: -2936.08128094 Unrelaxed Cell Volume: 8025.66918967 Current Relaxed Cell Volume: 8021.31730281 Current Relaxation Volume: 4.35188686034 Current Cell: [[2.00177480e+01 0.00000000e+00 0.00000000e+00] [4.32944100e-05 2.00177502e+01 0.00000000e+00] [4.55115897e-05 4.47933627e-05 2.00177478e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:15 -2930.242375 0.0014 FIRE: 1 22:19:15 -2930.242377 0.0012 FIRE: 2 22:19:15 -2930.242379 0.0010 FIRE: 3 22:19:15 -2930.242382 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558897 Iterations: 250 Function evaluations: 486 Current VFE: 1.55889661954 Energy of Supercell: -2936.08128094 Unrelaxed Cell Volume: 8025.66918967 Current Relaxed Cell Volume: 8021.316065 Current Relaxation Volume: 4.35312466814 Current Cell: [[ 2.00177468e+01 0.00000000e+00 0.00000000e+00] [-1.08974009e-06 2.00177479e+01 0.00000000e+00] [ 9.51910891e-07 1.26976029e-06 2.00177482e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:29 -2930.242382 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558897 Iterations: 120 Function evaluations: 292 Step Time Energy fmax FIRE: 0 22:19:36 -2930.242382 0.0008 FIRE: 1 22:19:36 -2930.242383 0.0007 FIRE: 2 22:19:36 -2930.242384 0.0006 FIRE: 3 22:19:36 -2930.242385 0.0004 FIRE: 4 22:19:36 -2930.242385 0.0003 FIRE: 5 22:19:36 -2930.242386 0.0004 FIRE: 6 22:19:36 -2930.242386 0.0004 FIRE: 7 22:19:36 -2930.242386 0.0003 FIRE: 8 22:19:36 -2930.242386 0.0003 FIRE: 9 22:19:36 -2930.242386 0.0003 FIRE: 10 22:19:36 -2930.242387 0.0003 FIRE: 11 22:19:36 -2930.242387 0.0002 FIRE: 12 22:19:36 -2930.242387 0.0002 FIRE: 13 22:19:36 -2930.242387 0.0002 FIRE: 14 22:19:36 -2930.242387 0.0002 FIRE: 15 22:19:36 -2930.242387 0.0001 FIRE: 16 22:19:36 -2930.242387 0.0001 FIRE: 17 22:19:36 -2930.242387 0.0001 FIRE: 18 22:19:36 -2930.242387 0.0001 FIRE: 19 22:19:36 -2930.242387 0.0001 Optimization terminated successfully. Current function value: 1.558892 Iterations: 172 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.5588920221 Vacancy Formation Energy (unrelaxed): 1.74433147572 Unrelaxed Cell Volume: 8025.66918967 Relaxed Cell Volume: 8021.316065 Relaxation Volume: 4.35312466814 Relaxed Cell Vector: [20.017746559548307, -1.0821944141247881e-06, 20.017746874428212, 9.7981084131776e-07, 1.2824209749482e-06, 20.017746430301827] Unrelaxed Cell Vector: [20.02136815336, 0.0, 20.02136815336, 0.0, 0.0, 20.02136815336] Relaxed Cell: [[ 2.00177466e+01 0.00000000e+00 0.00000000e+00] [-1.08219441e-06 2.00177469e+01 0.00000000e+00] [ 9.79810841e-07 1.28242097e-06 2.00177464e+01]] Unrelaxed Cell: [[20.02136815 0. 0. ] [ 0. 20.02136815 0. ] [ 0. 0. 20.02136815]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.744331475726085, 1.7443314757294957, 1.7443314757178996] Formation Energy By Size: [1.558502059477405, 1.55870942138381, 1.5588920221016451] Relaxation Volume By Size: [4.357215688575707, 4.355285813468981, 4.3531246681423] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.74433148 1.74433148] Fitting Results: (array([ 1.74433148e+00, -1.01182969e-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: [1.55850206 1.55870942] Fitting Results: (array([ 1.55899426, -0.06152496]), 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: [4.35721569 4.35528581] Fitting Results: (array([4.35263489, 0.57260031]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.74433148 1.74433148] Fitting Results: (array([1.74433148e+00, 6.76480311e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.55870942 1.55889202] Fitting Results: (array([ 1.55920259, -0.1065238 ]), 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: [4.35528581 4.35312467] Fitting Results: (array([4.34944902, 1.26074752]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.74433148 1.74433148 1.74433148] Fitting Results: (array([1.74433148e+00, 1.24531286e-09]), array([5.02781636e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.55850206 1.55870942 1.55889202] Fitting Results: (array([ 1.55908765, -0.0745865 ]), array([1.68336875e-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: [4.35721569 4.35528581 4.35312467] Fitting Results: (array([4.35120667, 0.77234466]), array([3.93676466e-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: [1.74433148 1.74433148 1.74433148] Fitting Results: (array([ 1.74433148e+00, 4.84739609e-08, -2.01336382e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.55850206 1.55870942 1.55889202] Fitting Results: (array([ 1.559421 , -0.34786499, 1.16498997]), 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: [4.35721569 4.35528581 4.35312467] Fitting Results: (array([ 4.346109 , 4.95147135, -17.81567505]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.74433148 1.74433148 1.74433148] Fitting Results: (array([ 1.74433148e+00, 2.57913807e-08, -4.71984100e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.55850206 1.55870942 1.55889202] Fitting Results: (array([ 1.55936106, -0.21661708, 2.73103519]), 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: [4.35721569 4.35528581 4.35312467] Fitting Results: (array([ 4.34702549, 2.94435533, -41.7645101 ]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.74433148 1.74433148 1.74433148] Fitting Results: (array([ 1.74433148e+00, 1.83049816e-08, -1.52949820e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.55850206 1.55870942 1.55889202] Fitting Results: (array([ 1.55932204, -0.17329863, 8.85011469]), 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: [4.35721569 4.35528581 4.35312467] Fitting Results: (array([ 4.34762226, 2.28190549, -135.34087962]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.7443314757341801, 1.7443314756981774]) list([1.7443314757180408]) list([1.7443314756604311]) list([1.7443314756707884]) list([1.744331475677533])] Formation Energy Fits By Size: [list([1.5589942591673338, 1.5592025871020578]) list([1.559087652074607]) list([1.5594209954207203]) list([1.5593610648701905]) list([1.5593220411930702])] Relaxation Volume Fits By Size: [list([4.35263488612458, 4.349449019397708]) list([4.351206669806868]) list([4.346108997829214]) list([4.347025489163457]) list([4.347622260953403])] [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" 1.7443314756981774 "source-unit" "eV" "source-std-uncert-value" 4.597433871977385e-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" 2.86019545048 "source-unit" "angstrom" } "host-b" { "source-value" 2.86019545048 "source-unit" "angstrom" } "host-c" { "source-value" 2.86019545048 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.280001867262442 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.86019545048 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86019545048 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86019545048 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.5592025871020578 "source-unit" "eV" "source-std-uncert-value" 0.00021845670065068025 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.86019545048 "source-unit" "angstrom" } "host-b" { "source-value" 2.86019545048 "source-unit" "angstrom" } "host-c" { "source-value" 2.86019545048 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.280001867262442 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.86019545048 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86019545048 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86019545048 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.349449019397708 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0035548817862559798 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.86019545048 "source-unit" "angstrom" } "host-b" { "source-value" 2.86019545048 "source-unit" "angstrom" } "host-c" { "source-value" 2.86019545048 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]