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: Ru hcp EAM_Dynamo_Fortini_Mendelev_Ru__MO_114077951467_004 [2.6850715986899996, 4.26089553482] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.42535799 0. 0. ] [-6.712679 11.62670108 0. ] [ 0. 0. 21.30447767]] Unrelaxed Cell Vector: [13.425357993449998, -6.712678996724999, 11.626701077228175, 0.0, 0.0, 21.304477674100003] Unrelaxed Cell Energy: -1713.1412516 Energy of Unrelaxed Cell With Vacancy: -1713.1412516 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:37 -1703.937256 0.6488 FIRE: 1 21:57:37 -1703.969972 0.5095 FIRE: 2 21:57:37 -1704.007984 0.2678 FIRE: 3 21:57:37 -1704.025015 0.1239 FIRE: 4 21:57:37 -1704.022870 0.2119 FIRE: 5 21:57:37 -1704.025086 0.1948 FIRE: 6 21:57:37 -1704.028844 0.1619 FIRE: 7 21:57:37 -1704.033015 0.1163 FIRE: 8 21:57:37 -1704.036383 0.0671 FIRE: 9 21:57:37 -1704.038070 0.0365 FIRE: 10 21:57:37 -1704.037993 0.0528 FIRE: 11 21:57:37 -1704.038039 0.0518 FIRE: 12 21:57:37 -1704.038127 0.0499 FIRE: 13 21:57:37 -1704.038251 0.0471 FIRE: 14 21:57:37 -1704.038400 0.0435 FIRE: 15 21:57:37 -1704.038562 0.0391 FIRE: 16 21:57:37 -1704.038725 0.0343 FIRE: 17 21:57:37 -1704.038877 0.0292 FIRE: 18 21:57:37 -1704.039020 0.0233 FIRE: 19 21:57:37 -1704.039137 0.0169 FIRE: 20 21:57:37 -1704.039213 0.0115 FIRE: 21 21:57:37 -1704.039243 0.0133 FIRE: 22 21:57:37 -1704.039246 0.0132 FIRE: 23 21:57:37 -1704.039250 0.0130 FIRE: 24 21:57:37 -1704.039257 0.0126 FIRE: 25 21:57:37 -1704.039265 0.0122 FIRE: 26 21:57:37 -1704.039276 0.0117 FIRE: 27 21:57:37 -1704.039287 0.0115 FIRE: 28 21:57:37 -1704.039299 0.0113 FIRE: 29 21:57:37 -1704.039314 0.0110 FIRE: 30 21:57:37 -1704.039330 0.0106 FIRE: 31 21:57:37 -1704.039347 0.0101 FIRE: 32 21:57:37 -1704.039365 0.0094 FIRE: 33 21:57:37 -1704.039383 0.0087 FIRE: 34 21:57:37 -1704.039400 0.0080 FIRE: 35 21:57:37 -1704.039416 0.0087 FIRE: 36 21:57:37 -1704.039432 0.0090 FIRE: 37 21:57:37 -1704.039447 0.0087 FIRE: 38 21:57:38 -1704.039463 0.0076 FIRE: 39 21:57:38 -1704.039476 0.0054 FIRE: 40 21:57:38 -1704.039482 0.0021 FIRE: 41 21:57:38 -1704.039478 0.0021 FIRE: 42 21:57:38 -1704.039478 0.0021 FIRE: 43 21:57:38 -1704.039479 0.0020 FIRE: 44 21:57:38 -1704.039480 0.0018 FIRE: 45 21:57:38 -1704.039481 0.0016 FIRE: 46 21:57:38 -1704.039482 0.0014 FIRE: 47 21:57:38 -1704.039483 0.0013 FIRE: 48 21:57:38 -1704.039484 0.0012 FIRE: 49 21:57:38 -1704.039485 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: -0.694106 Iterations: 203 Function evaluations: 430 Current VFE: -0.694106210251 Energy of Supercell: -1713.1412516 Unrelaxed Cell Volume: 3325.47182831 Current Relaxed Cell Volume: 3402.14744578 Current Relaxation Volume: -76.6756174653 Current Cell: [[ 1.35328376e+01 0.00000000e+00 0.00000000e+00] [-6.76641910e+00 1.17197821e+01 0.00000000e+00] [-2.29751081e-05 1.91610578e-05 2.14508609e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:43 -1706.982793 0.4163 FIRE: 1 21:57:43 -1707.017040 0.3491 FIRE: 2 21:57:43 -1707.066035 0.2245 FIRE: 3 21:57:43 -1707.102907 0.0829 FIRE: 4 21:57:43 -1707.111356 0.0972 FIRE: 5 21:57:43 -1707.112247 0.0916 FIRE: 6 21:57:43 -1707.113853 0.0805 FIRE: 7 21:57:43 -1707.115850 0.0650 FIRE: 8 21:57:43 -1707.117867 0.0455 FIRE: 9 21:57:43 -1707.119573 0.0280 FIRE: 10 21:57:43 -1707.120794 0.0226 FIRE: 11 21:57:43 -1707.121551 0.0266 FIRE: 12 21:57:43 -1707.122089 0.0439 FIRE: 13 21:57:43 -1707.122642 0.0557 FIRE: 14 21:57:43 -1707.123421 0.0593 FIRE: 15 21:57:43 -1707.124448 0.0531 FIRE: 16 21:57:43 -1707.125464 0.0362 FIRE: 17 21:57:43 -1707.126000 0.0191 FIRE: 18 21:57:43 -1707.125798 0.0223 FIRE: 19 21:57:43 -1707.125857 0.0208 FIRE: 20 21:57:43 -1707.125960 0.0179 FIRE: 21 21:57:43 -1707.126084 0.0136 FIRE: 22 21:57:43 -1707.126201 0.0092 FIRE: 23 21:57:43 -1707.126287 0.0053 FIRE: 24 21:57:43 -1707.126328 0.0037 FIRE: 25 21:57:43 -1707.126332 0.0065 FIRE: 26 21:57:43 -1707.126334 0.0064 FIRE: 27 21:57:43 -1707.126337 0.0062 FIRE: 28 21:57:43 -1707.126341 0.0059 FIRE: 29 21:57:43 -1707.126346 0.0055 FIRE: 30 21:57:43 -1707.126352 0.0051 FIRE: 31 21:57:43 -1707.126359 0.0045 FIRE: 32 21:57:43 -1707.126366 0.0039 FIRE: 33 21:57:43 -1707.126374 0.0034 FIRE: 34 21:57:43 -1707.126382 0.0028 FIRE: 35 21:57:43 -1707.126390 0.0023 FIRE: 36 21:57:43 -1707.126398 0.0022 FIRE: 37 21:57:43 -1707.126405 0.0022 FIRE: 38 21:57:43 -1707.126412 0.0026 FIRE: 39 21:57:43 -1707.126419 0.0032 FIRE: 40 21:57:43 -1707.126428 0.0035 FIRE: 41 21:57:43 -1707.126437 0.0034 FIRE: 42 21:57:43 -1707.126447 0.0027 FIRE: 43 21:57:43 -1707.126455 0.0014 FIRE: 44 21:57:43 -1707.126458 0.0013 FIRE: 45 21:57:43 -1707.126458 0.0012 FIRE: 46 21:57:43 -1707.126458 0.0011 FIRE: 47 21:57:43 -1707.126458 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.837781 Iterations: 182 Function evaluations: 401 Current VFE: -0.837781193349 Energy of Supercell: -1713.1412516 Unrelaxed Cell Volume: 3325.47182831 Current Relaxed Cell Volume: 3402.35226807 Current Relaxation Volume: -76.8804397555 Current Cell: [[ 1.35331329e+01 0.00000000e+00 0.00000000e+00] [-6.76656672e+00 1.17200369e+01 0.00000000e+00] [-2.29260279e-05 1.96388915e-05 2.14512178e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:47 -1707.126468 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.837781 Iterations: 209 Function evaluations: 419 Step Time Energy fmax FIRE: 0 21:57:53 -1707.126468 0.0009 FIRE: 1 21:57:53 -1707.126468 0.0007 FIRE: 2 21:57:53 -1707.126469 0.0004 FIRE: 3 21:57:53 -1707.126469 0.0004 FIRE: 4 21:57:53 -1707.126469 0.0006 FIRE: 5 21:57:53 -1707.126469 0.0005 FIRE: 6 21:57:53 -1707.126469 0.0004 FIRE: 7 21:57:53 -1707.126469 0.0003 FIRE: 8 21:57:53 -1707.126469 0.0002 FIRE: 9 21:57:53 -1707.126469 0.0001 FIRE: 10 21:57:53 -1707.126469 0.0001 FIRE: 11 21:57:53 -1707.126469 0.0001 FIRE: 12 21:57:53 -1707.126469 0.0001 FIRE: 13 21:57:53 -1707.126469 0.0001 FIRE: 14 21:57:53 -1707.126469 0.0001 FIRE: 15 21:57:53 -1707.126469 0.0001 FIRE: 16 21:57:53 -1707.126469 0.0001 FIRE: 17 21:57:53 -1707.126469 0.0001 FIRE: 18 21:57:53 -1707.126469 0.0001 FIRE: 19 21:57:53 -1707.126469 0.0001 Optimization terminated successfully. Current function value: -0.837783 Iterations: 324 Function evaluations: 638 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.837782646508 Vacancy Formation Energy (unrelaxed): 2.35143100951 Unrelaxed Cell Volume: 3325.47182831 Relaxed Cell Volume: 3402.35226807 Relaxation Volume: -76.8804397555 Relaxed Cell Vector: [13.533133837954324, -6.766566575592476, 11.720037797635822, -9.213959769019847e-07, 1.361155112631674e-06, 21.45121477742255] Unrelaxed Cell Vector: [13.425357993449998, -6.712678996724999, 11.626701077228175, 0.0, 0.0, 21.304477674100003] Relaxed Cell: [[ 1.35331338e+01 0.00000000e+00 0.00000000e+00] [-6.76656658e+00 1.17200378e+01 0.00000000e+00] [-9.21395977e-07 1.36115511e-06 2.14512148e+01]] Unrelaxed Cell: [[13.42535799 0. 0. ] [-6.712679 11.62670108 0. ] [ 0. 0. 21.30447767]] Supercell Size: 6 Unrelaxed Cell: [[16.11042959 0. 0. ] [-8.0552148 13.95204129 0. ] [ 0. 0. 25.56537321]] Unrelaxed Cell Vector: [16.110429592139997, -8.055214796069999, 13.952041292673808, 0.0, 0.0, 25.56537320892] Unrelaxed Cell Energy: -2960.30808277 Energy of Unrelaxed Cell With Vacancy: -2960.30808277 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:02 -2951.104087 0.6488 FIRE: 1 21:58:02 -2951.136811 0.5095 FIRE: 2 21:58:02 -2951.174922 0.2679 FIRE: 3 21:58:02 -2951.192442 0.1244 FIRE: 4 21:58:02 -2951.191629 0.2098 FIRE: 5 21:58:02 -2951.193952 0.1923 FIRE: 6 21:58:02 -2951.197893 0.1588 FIRE: 7 21:58:02 -2951.202274 0.1123 FIRE: 8 21:58:02 -2951.205817 0.0679 FIRE: 9 21:58:02 -2951.207590 0.0376 FIRE: 10 21:58:02 -2951.207503 0.0584 FIRE: 11 21:58:02 -2951.207552 0.0574 FIRE: 12 21:58:02 -2951.207646 0.0554 FIRE: 13 21:58:02 -2951.207778 0.0524 FIRE: 14 21:58:02 -2951.207940 0.0486 FIRE: 15 21:58:02 -2951.208119 0.0441 FIRE: 16 21:58:02 -2951.208304 0.0390 FIRE: 17 21:58:02 -2951.208483 0.0334 FIRE: 18 21:58:02 -2951.208663 0.0268 FIRE: 19 21:58:02 -2951.208827 0.0195 FIRE: 20 21:58:02 -2951.208963 0.0134 FIRE: 21 21:58:02 -2951.209065 0.0146 FIRE: 22 21:58:02 -2951.209144 0.0185 FIRE: 23 21:58:02 -2951.209220 0.0206 FIRE: 24 21:58:02 -2951.209315 0.0202 FIRE: 25 21:58:02 -2951.209434 0.0170 FIRE: 26 21:58:02 -2951.209547 0.0108 FIRE: 27 21:58:02 -2951.209596 0.0069 FIRE: 28 21:58:02 -2951.209598 0.0066 FIRE: 29 21:58:02 -2951.209602 0.0062 FIRE: 30 21:58:02 -2951.209607 0.0056 FIRE: 31 21:58:02 -2951.209613 0.0048 FIRE: 32 21:58:02 -2951.209619 0.0039 FIRE: 33 21:58:02 -2951.209625 0.0029 FIRE: 34 21:58:02 -2951.209629 0.0018 FIRE: 35 21:58:02 -2951.209633 0.0014 FIRE: 36 21:58:02 -2951.209635 0.0018 FIRE: 37 21:58:02 -2951.209636 0.0025 FIRE: 38 21:58:02 -2951.209636 0.0028 FIRE: 39 21:58:02 -2951.209637 0.0027 FIRE: 40 21:58:02 -2951.209637 0.0026 FIRE: 41 21:58:02 -2951.209637 0.0024 FIRE: 42 21:58:02 -2951.209638 0.0022 FIRE: 43 21:58:02 -2951.209639 0.0020 FIRE: 44 21:58:02 -2951.209639 0.0017 FIRE: 45 21:58:02 -2951.209640 0.0013 FIRE: 46 21:58:02 -2951.209640 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.856064 Iterations: 209 Function evaluations: 438 Current VFE: -2.85606424097 Energy of Supercell: -2960.30808277 Unrelaxed Cell Volume: 5746.41531932 Current Relaxed Cell Volume: 5872.92872932 Current Relaxation Volume: -126.513409999 Current Cell: [[ 1.62335051e+01 0.00000000e+00 0.00000000e+00] [-8.11675166e+00 1.40586280e+01 0.00000000e+00] [ 2.89941214e-05 -2.17014621e-05 2.57335373e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:10 -2956.311582 0.4227 FIRE: 1 21:58:10 -2956.347475 0.3555 FIRE: 2 21:58:10 -2956.399072 0.2305 FIRE: 3 21:58:10 -2956.439095 0.0912 FIRE: 4 21:58:10 -2956.451940 0.0990 FIRE: 5 21:58:10 -2956.453126 0.0918 FIRE: 6 21:58:10 -2956.455257 0.0782 FIRE: 7 21:58:10 -2956.457910 0.0593 FIRE: 8 21:58:10 -2956.460591 0.0395 FIRE: 9 21:58:10 -2956.462850 0.0274 FIRE: 10 21:58:10 -2956.464407 0.0207 FIRE: 11 21:58:10 -2956.465274 0.0349 FIRE: 12 21:58:10 -2956.465749 0.0500 FIRE: 13 21:58:10 -2956.466149 0.0572 FIRE: 14 21:58:10 -2956.466812 0.0590 FIRE: 15 21:58:10 -2956.467854 0.0508 FIRE: 16 21:58:10 -2956.469026 0.0321 FIRE: 17 21:58:10 -2956.469798 0.0166 FIRE: 18 21:58:10 -2956.469841 0.0358 FIRE: 19 21:58:10 -2956.469936 0.0338 FIRE: 20 21:58:10 -2956.470109 0.0300 FIRE: 21 21:58:10 -2956.470328 0.0251 FIRE: 22 21:58:10 -2956.470557 0.0198 FIRE: 23 21:58:10 -2956.470760 0.0139 FIRE: 24 21:58:10 -2956.470914 0.0076 FIRE: 25 21:58:10 -2956.471012 0.0088 FIRE: 26 21:58:10 -2956.471071 0.0096 FIRE: 27 21:58:10 -2956.471102 0.0124 FIRE: 28 21:58:10 -2956.471107 0.0121 FIRE: 29 21:58:10 -2956.471116 0.0115 FIRE: 30 21:58:10 -2956.471130 0.0106 FIRE: 31 21:58:10 -2956.471146 0.0094 FIRE: 32 21:58:10 -2956.471163 0.0081 FIRE: 33 21:58:10 -2956.471180 0.0066 FIRE: 34 21:58:10 -2956.471195 0.0049 FIRE: 35 21:58:10 -2956.471209 0.0032 FIRE: 36 21:58:10 -2956.471219 0.0018 FIRE: 37 21:58:10 -2956.471222 0.0018 FIRE: 38 21:58:10 -2956.471223 0.0017 FIRE: 39 21:58:10 -2956.471223 0.0017 FIRE: 40 21:58:10 -2956.471223 0.0017 FIRE: 41 21:58:10 -2956.471223 0.0016 FIRE: 42 21:58:10 -2956.471224 0.0015 FIRE: 43 21:58:10 -2956.471224 0.0014 FIRE: 44 21:58:10 -2956.471225 0.0014 FIRE: 45 21:58:10 -2956.471225 0.0013 FIRE: 46 21:58:10 -2956.471226 0.0012 FIRE: 47 21:58:10 -2956.471227 0.0011 FIRE: 48 21:58:10 -2956.471227 0.0010 FIRE: 49 21:58:10 -2956.471228 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.015805 Iterations: 189 Function evaluations: 411 Current VFE: -3.01580513235 Energy of Supercell: -2960.30808277 Unrelaxed Cell Volume: 5746.41531932 Current Relaxed Cell Volume: 5873.74003112 Current Relaxation Volume: -127.324711803 Current Cell: [[ 1.62342961e+01 0.00000000e+00 0.00000000e+00] [-8.11714734e+00 1.40593124e+01 0.00000000e+00] [ 2.91201497e-05 -2.21204487e-05 2.57345854e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:18 -2956.471323 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.015805 Iterations: 243 Function evaluations: 479 Step Time Energy fmax FIRE: 0 21:58:26 -2956.471323 0.0009 FIRE: 1 21:58:26 -2956.471324 0.0008 FIRE: 2 21:58:26 -2956.471325 0.0007 FIRE: 3 21:58:26 -2956.471326 0.0007 FIRE: 4 21:58:26 -2956.471328 0.0008 FIRE: 5 21:58:26 -2956.471329 0.0007 FIRE: 6 21:58:26 -2956.471330 0.0004 FIRE: 7 21:58:26 -2956.471331 0.0003 FIRE: 8 21:58:26 -2956.471331 0.0004 FIRE: 9 21:58:26 -2956.471331 0.0004 FIRE: 10 21:58:26 -2956.471331 0.0004 FIRE: 11 21:58:26 -2956.471331 0.0003 FIRE: 12 21:58:26 -2956.471331 0.0002 FIRE: 13 21:58:26 -2956.471331 0.0002 FIRE: 14 21:58:26 -2956.471331 0.0002 FIRE: 15 21:58:26 -2956.471331 0.0002 FIRE: 16 21:58:26 -2956.471332 0.0002 FIRE: 17 21:58:26 -2956.471332 0.0001 FIRE: 18 21:58:26 -2956.471332 0.0001 FIRE: 19 21:58:26 -2956.471332 0.0001 Optimization terminated successfully. Current function value: -3.015814 Iterations: 224 Function evaluations: 504 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -3.01581378436 Vacancy Formation Energy (unrelaxed): 2.35143100949 Unrelaxed Cell Volume: 5746.41531932 Relaxed Cell Volume: 5873.74003112 Relaxation Volume: -127.324711803 Relaxed Cell Vector: [16.2342995778674, -8.117149879925899, 14.059315550603952, 2.8756030517691293e-05, -2.2704940306800896e-05, 25.734606187843315] Unrelaxed Cell Vector: [16.110429592139997, -8.055214796069999, 13.952041292673808, 0.0, 0.0, 25.56537320892] Relaxed Cell: [[ 1.62342996e+01 0.00000000e+00 0.00000000e+00] [-8.11714988e+00 1.40593156e+01 0.00000000e+00] [ 2.87560305e-05 -2.27049403e-05 2.57346062e+01]] Unrelaxed Cell: [[16.11042959 0. 0. ] [-8.0552148 13.95204129 0. ] [ 0. 0. 25.56537321]] Supercell Size: 7 Unrelaxed Cell: [[18.79550119 0. 0. ] [-9.3977506 16.27738151 0. ] [ 0. 0. 29.82626874]] Unrelaxed Cell Vector: [18.795501190829995, -9.397750595414998, 16.277381508119444, 0.0, 0.0, 29.826268743740002] Unrelaxed Cell Energy: -4700.85959439 Energy of Unrelaxed Cell With Vacancy: -4700.85959439 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:36 -4691.655598 0.6488 FIRE: 1 21:58:36 -4691.688327 0.5095 FIRE: 2 21:58:36 -4691.726465 0.2679 FIRE: 3 21:58:36 -4691.744067 0.1244 FIRE: 4 21:58:36 -4691.743618 0.2097 FIRE: 5 21:58:36 -4691.746015 0.1921 FIRE: 6 21:58:36 -4691.750095 0.1584 FIRE: 7 21:58:36 -4691.754662 0.1116 FIRE: 8 21:58:36 -4691.758413 0.0681 FIRE: 9 21:58:36 -4691.760383 0.0380 FIRE: 10 21:58:36 -4691.760431 0.0602 FIRE: 11 21:58:36 -4691.760479 0.0592 FIRE: 12 21:58:37 -4691.760572 0.0571 FIRE: 13 21:58:37 -4691.760703 0.0542 FIRE: 14 21:58:37 -4691.760864 0.0504 FIRE: 15 21:58:37 -4691.761043 0.0459 FIRE: 16 21:58:37 -4691.761230 0.0408 FIRE: 17 21:58:37 -4691.761413 0.0353 FIRE: 18 21:58:37 -4691.761601 0.0287 FIRE: 19 21:58:37 -4691.761781 0.0213 FIRE: 20 21:58:37 -4691.761940 0.0142 FIRE: 21 21:58:37 -4691.762076 0.0151 FIRE: 22 21:58:37 -4691.762198 0.0191 FIRE: 23 21:58:37 -4691.762329 0.0212 FIRE: 24 21:58:37 -4691.762487 0.0207 FIRE: 25 21:58:37 -4691.762674 0.0171 FIRE: 26 21:58:37 -4691.762853 0.0109 FIRE: 27 21:58:37 -4691.762957 0.0062 FIRE: 28 21:58:37 -4691.762933 0.0085 FIRE: 29 21:58:37 -4691.762938 0.0082 FIRE: 30 21:58:37 -4691.762945 0.0075 FIRE: 31 21:58:37 -4691.762956 0.0065 FIRE: 32 21:58:37 -4691.762966 0.0052 FIRE: 33 21:58:37 -4691.762975 0.0044 FIRE: 34 21:58:37 -4691.762981 0.0038 FIRE: 35 21:58:37 -4691.762984 0.0030 FIRE: 36 21:58:37 -4691.762984 0.0035 FIRE: 37 21:58:37 -4691.762984 0.0035 FIRE: 38 21:58:37 -4691.762985 0.0034 FIRE: 39 21:58:37 -4691.762985 0.0033 FIRE: 40 21:58:37 -4691.762986 0.0032 FIRE: 41 21:58:37 -4691.762986 0.0030 FIRE: 42 21:58:37 -4691.762987 0.0028 FIRE: 43 21:58:37 -4691.762988 0.0026 FIRE: 44 21:58:37 -4691.762988 0.0023 FIRE: 45 21:58:37 -4691.762989 0.0020 FIRE: 46 21:58:37 -4691.762990 0.0016 FIRE: 47 21:58:37 -4691.762991 0.0013 FIRE: 48 21:58:37 -4691.762991 0.0010 FIRE: 49 21:58:37 -4691.762992 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -5.887300 Iterations: 213 Function evaluations: 442 Current VFE: -5.88730008216 Energy of Supercell: -4700.85959439 Unrelaxed Cell Volume: 9125.09469689 Current Relaxed Cell Volume: 9321.90949193 Current Relaxation Volume: -196.814795043 Current Cell: [[ 1.89361495e+01 0.00000000e+00 0.00000000e+00] [-9.46807448e+00 1.63991850e+01 0.00000000e+00] [-7.73684557e-06 1.46626616e-05 3.00186352e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:48 -4699.894329 0.4276 FIRE: 1 21:58:48 -4699.931228 0.3601 FIRE: 2 21:58:48 -4699.984296 0.2345 FIRE: 3 21:58:48 -4700.025571 0.0945 FIRE: 4 21:58:48 -4700.039370 0.1003 FIRE: 5 21:58:48 -4700.040703 0.0934 FIRE: 6 21:58:48 -4700.043122 0.0795 FIRE: 7 21:58:48 -4700.046183 0.0600 FIRE: 8 21:58:48 -4700.049368 0.0428 FIRE: 9 21:58:48 -4700.052200 0.0328 FIRE: 10 21:58:48 -4700.054358 0.0221 FIRE: 11 21:58:48 -4700.055793 0.0364 FIRE: 12 21:58:48 -4700.056782 0.0526 FIRE: 13 21:58:48 -4700.057561 0.0600 FIRE: 14 21:58:48 -4700.058410 0.0583 FIRE: 15 21:58:48 -4700.059406 0.0488 FIRE: 16 21:58:48 -4700.060309 0.0281 FIRE: 17 21:58:48 -4700.060697 0.0194 FIRE: 18 21:58:48 -4700.060776 0.0185 FIRE: 19 21:58:48 -4700.060923 0.0169 FIRE: 20 21:58:48 -4700.061124 0.0150 FIRE: 21 21:58:48 -4700.061356 0.0131 FIRE: 22 21:58:48 -4700.061599 0.0108 FIRE: 23 21:58:48 -4700.061835 0.0086 FIRE: 24 21:58:48 -4700.062051 0.0091 FIRE: 25 21:58:48 -4700.062263 0.0104 FIRE: 26 21:58:48 -4700.062462 0.0105 FIRE: 27 21:58:48 -4700.062639 0.0088 FIRE: 28 21:58:48 -4700.062780 0.0060 FIRE: 29 21:58:48 -4700.062865 0.0044 FIRE: 30 21:58:48 -4700.062881 0.0054 FIRE: 31 21:58:49 -4700.062886 0.0052 FIRE: 32 21:58:49 -4700.062897 0.0048 FIRE: 33 21:58:49 -4700.062911 0.0044 FIRE: 34 21:58:49 -4700.062929 0.0040 FIRE: 35 21:58:49 -4700.062948 0.0038 FIRE: 36 21:58:49 -4700.062968 0.0035 FIRE: 37 21:58:49 -4700.062988 0.0032 FIRE: 38 21:58:49 -4700.063008 0.0030 FIRE: 39 21:58:49 -4700.063029 0.0027 FIRE: 40 21:58:49 -4700.063050 0.0030 FIRE: 41 21:58:49 -4700.063070 0.0030 FIRE: 42 21:58:49 -4700.063087 0.0025 FIRE: 43 21:58:49 -4700.063101 0.0020 FIRE: 44 21:58:49 -4700.063112 0.0016 FIRE: 45 21:58:49 -4700.063120 0.0019 FIRE: 46 21:58:49 -4700.063127 0.0021 FIRE: 47 21:58:49 -4700.063132 0.0025 FIRE: 48 21:58:49 -4700.063136 0.0026 FIRE: 49 21:58:49 -4700.063137 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.056241 Iterations: 174 Function evaluations: 401 Current VFE: -6.05624130776 Energy of Supercell: -4700.85959439 Unrelaxed Cell Volume: 9125.09469689 Current Relaxed Cell Volume: 9323.08369694 Current Relaxation Volume: -197.989000058 Current Cell: [[ 1.89369371e+01 0.00000000e+00 0.00000000e+00] [-9.46846825e+00 1.63998690e+01 0.00000000e+00] [-7.90368554e-06 1.47531828e-05 3.00199157e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:58 -4700.063271 0.0023 FIRE: 1 21:58:58 -4700.063273 0.0020 FIRE: 2 21:58:58 -4700.063277 0.0014 FIRE: 3 21:58:58 -4700.063281 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.056251 Iterations: 153 Function evaluations: 340 Current VFE: -6.056251192 Energy of Supercell: -4700.85959439 Unrelaxed Cell Volume: 9125.09469689 Current Relaxed Cell Volume: 9323.08013106 Current Relaxation Volume: -197.985434174 Current Cell: [[ 1.89369351e+01 0.00000000e+00 0.00000000e+00] [-9.46846708e+00 1.63998672e+01 0.00000000e+00] [-7.85085300e-06 1.46864382e-05 3.00199107e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:07 -4700.063281 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.056251 Iterations: 156 Function evaluations: 350 Step Time Energy fmax FIRE: 0 21:59:16 -4700.063281 0.0007 FIRE: 1 21:59:16 -4700.063281 0.0006 FIRE: 2 21:59:16 -4700.063282 0.0005 FIRE: 3 21:59:16 -4700.063283 0.0004 FIRE: 4 21:59:16 -4700.063284 0.0003 FIRE: 5 21:59:16 -4700.063284 0.0002 FIRE: 6 21:59:16 -4700.063284 0.0002 FIRE: 7 21:59:16 -4700.063284 0.0002 FIRE: 8 21:59:16 -4700.063284 0.0001 FIRE: 9 21:59:16 -4700.063284 0.0001 FIRE: 10 21:59:16 -4700.063284 0.0001 FIRE: 11 21:59:16 -4700.063284 0.0001 FIRE: 12 21:59:16 -4700.063284 0.0001 FIRE: 13 21:59:16 -4700.063284 0.0001 FIRE: 14 21:59:16 -4700.063284 0.0001 FIRE: 15 21:59:16 -4700.063284 0.0000 FIRE: 16 21:59:16 -4700.063284 0.0000 FIRE: 17 21:59:16 -4700.063284 0.0000 FIRE: 18 21:59:16 -4700.063284 0.0000 FIRE: 19 21:59:16 -4700.063284 0.0000 Optimization terminated successfully. Current function value: -6.056255 Iterations: 213 Function evaluations: 489 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -6.05625492492 Vacancy Formation Energy (unrelaxed): 2.35143100948 Unrelaxed Cell Volume: 9125.09469689 Relaxed Cell Volume: 9323.08013106 Relaxation Volume: -197.985434174 Relaxed Cell Vector: [18.936930796636346, -9.468465320077016, 16.39986253088317, -8.076375840893952e-06, 1.4522582295129572e-05, 30.019905402475352] Unrelaxed Cell Vector: [18.795501190829995, -9.397750595414998, 16.277381508119444, 0.0, 0.0, 29.826268743740002] Relaxed Cell: [[ 1.89369308e+01 0.00000000e+00 0.00000000e+00] [-9.46846532e+00 1.63998625e+01 0.00000000e+00] [-8.07637584e-06 1.45225823e-05 3.00199054e+01]] Unrelaxed Cell: [[18.79550119 0. 0. ] [-9.3977506 16.27738151 0. ] [ 0. 0. 29.82626874]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.3514310095140445, 2.3514310094897155, 2.3514310094842585] Formation Energy By Size: [-0.8377826465080034, -3.0158137843632176, -6.056254924922541] Relaxation Volume By Size: [-76.88043975550954, -127.3247118032723, -197.98543417359542] [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: [2.35143101 2.35143101] Fitting Results: (array([2.35143101e+00, 7.21846385e-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: [-0.83778265 -3.01581378] Fitting Results: (array([ -6.0076148 , 646.22901892]), 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: [ -76.88043976 -127.3247118 ] Fitting Results: (array([ -196.61629429, 14966.98181637]), 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: [2.35143101 2.35143101] Fitting Results: (array([2.35143101e+00, 3.18345831e-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: [-3.01581378 -6.05625492] Fitting Results: (array([ -11.22739891, 1773.70238757]), 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: [-127.3247118 -197.98543417] Fitting Results: (array([ -318.16430057, 41221.35117301]), 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: [2.35143101 2.35143101 2.35143101] Fitting Results: (array([2.35143101e+00, 6.04729047e-09]), array([1.353587e-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: [-0.83778265 -3.01581378 -6.05625492] Fitting Results: (array([ -8.34763134, 973.4939405 ]), array([1.05679154]), 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: [ -76.88043976 -127.3247118 -197.98543417] Fitting Results: (array([ -251.10597036, 22587.67988996]), array([573.03338389]), 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: [2.35143101 2.35143101 2.35143101] Fitting Results: (array([ 2.35143101e+00, -1.84579460e-08, 1.04466163e-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: [-0.83778265 -3.01581378 -6.05625492] Fitting Results: (array([-1.66997532e+01, 7.82065390e+03, -2.91895379e+04]), 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: [ -76.88043976 -127.3247118 -197.98543417] Fitting Results: (array([-4.45593662e+02, 1.82030796e+05, -6.79708214e+05]), 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: [2.35143101 2.35143101 2.35143101] Fitting Results: (array([ 2.35143101e+00, -6.68877594e-09, 2.44895471e-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: [-0.83778265 -3.01581378 -6.05625492] Fitting Results: (array([-1.51981565e+01, 4.53215717e+03, -6.84277608e+04]), 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: [ -76.88043976 -127.3247118 -197.98543417] Fitting Results: (array([-4.10627449e+02, 1.05454789e+05, -1.59341032e+06]), 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: [2.35143101 2.35143101 2.35143101] Fitting Results: (array([ 2.35143101e+00, -2.80435433e-09, 7.93601273e-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: [-0.83778265 -3.01581378 -6.05625492] Fitting Results: (array([-1.42203944e+01, 3.44678686e+03, -2.21745049e+05]), 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: [ -76.88043976 -127.3247118 -197.98543417] Fitting Results: (array([-3.87859258e+02, 8.01808325e+04, -5.16356003e+06]), 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([2.351431009456297, 2.3514310094749775]) list([2.351431009464671]) list([2.351431009494562]) list([2.3514310094891875]) list([2.3514310094856894])] Formation Energy Fits By Size: [list([-6.007614797900598, -11.227398912015564]) list([-8.347631341540339]) list([-16.69975322520059]) list([-15.19815654293665]) list([-14.220394390292478])] Relaxation Volume Fits By Size: [list([-196.61629428646287, -318.16430056721583]) list([-251.1059703583657]) list([-445.5936619905858]) list([-410.62744902529664]) list([-387.8592582970051])] [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" 2.3514310094749775 "source-unit" "eV" "source-std-uncert-value" 3.7329209590611623e-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" [ "hcp" ] } "host-a" { "source-value" 2.6850715986899996 "source-unit" "angstrom" } "host-b" { "source-value" 2.6850715986899996 "source-unit" "angstrom" } "host-c" { "source-value" 4.26089553482 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ru" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.852565006407802 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.6850715986899996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.6850715986899996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.26089553482 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ru" ] } } { "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" -11.227398912015564 "source-unit" "eV" "source-std-uncert-value" 5.472354313186297 } "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" [ "hcp" ] 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