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: Ni fcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ni__MO_381861218831_001 [3.52264244854] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.09056979 0. 0. ] [ 0. 14.09056979 0. ] [ 0. 0. 14.09056979]] Unrelaxed Cell Vector: [14.09056979416, 0.0, 14.09056979416, 0.0, 0.0, 14.09056979416] Unrelaxed Cell Energy: -1085.59277615 Energy of Unrelaxed Cell With Vacancy: -1085.59277615 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:03 -1077.111583 0.9138 FIRE: 1 22:25:03 -1077.209740 0.7488 FIRE: 2 22:25:03 -1077.336430 0.4510 FIRE: 3 22:25:03 -1077.409883 0.1742 FIRE: 4 22:25:03 -1077.407765 0.2547 FIRE: 5 22:25:03 -1077.413069 0.2370 FIRE: 6 22:25:03 -1077.422427 0.2027 FIRE: 7 22:25:03 -1077.433662 0.1541 FIRE: 8 22:25:03 -1077.444239 0.1036 FIRE: 9 22:25:03 -1077.451958 0.0646 FIRE: 10 22:25:03 -1077.455684 0.0454 FIRE: 11 22:25:03 -1077.456042 0.0955 FIRE: 12 22:25:03 -1077.456198 0.0943 FIRE: 13 22:25:03 -1077.456500 0.0917 FIRE: 14 22:25:03 -1077.456933 0.0880 FIRE: 15 22:25:03 -1077.457475 0.0832 FIRE: 16 22:25:03 -1077.458097 0.0773 FIRE: 17 22:25:03 -1077.458770 0.0705 FIRE: 18 22:25:03 -1077.459463 0.0628 FIRE: 19 22:25:03 -1077.460217 0.0536 FIRE: 20 22:25:03 -1077.460997 0.0428 FIRE: 21 22:25:03 -1077.461759 0.0306 FIRE: 22 22:25:03 -1077.462463 0.0262 FIRE: 23 22:25:03 -1077.463096 0.0305 FIRE: 24 22:25:03 -1077.463693 0.0331 FIRE: 25 22:25:03 -1077.464323 0.0346 FIRE: 26 22:25:03 -1077.465051 0.0326 FIRE: 27 22:25:04 -1077.465866 0.0264 FIRE: 28 22:25:04 -1077.466622 0.0160 FIRE: 29 22:25:04 -1077.467042 0.0075 FIRE: 30 22:25:04 -1077.466939 0.0154 FIRE: 31 22:25:04 -1077.466959 0.0149 FIRE: 32 22:25:04 -1077.466996 0.0139 FIRE: 33 22:25:04 -1077.467046 0.0125 FIRE: 34 22:25:04 -1077.467101 0.0107 FIRE: 35 22:25:04 -1077.467153 0.0086 FIRE: 36 22:25:04 -1077.467199 0.0063 FIRE: 37 22:25:04 -1077.467233 0.0042 FIRE: 38 22:25:04 -1077.467258 0.0051 FIRE: 39 22:25:04 -1077.467276 0.0066 FIRE: 40 22:25:04 -1077.467293 0.0073 FIRE: 41 22:25:04 -1077.467312 0.0069 FIRE: 42 22:25:04 -1077.467336 0.0053 FIRE: 43 22:25:04 -1077.467356 0.0037 FIRE: 44 22:25:04 -1077.467357 0.0023 FIRE: 45 22:25:04 -1077.467358 0.0023 FIRE: 46 22:25:04 -1077.467359 0.0022 FIRE: 47 22:25:04 -1077.467360 0.0022 FIRE: 48 22:25:04 -1077.467362 0.0021 FIRE: 49 22:25:04 -1077.467364 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.884059 Iterations: 372 Function evaluations: 683 Current VFE: 3.88405853646 Energy of Supercell: -1085.59277615 Unrelaxed Cell Volume: 2797.60030318 Current Relaxed Cell Volume: 2795.68978129 Current Relaxation Volume: 1.91052188668 Current Cell: [[ 1.40873622e+01 0.00000000e+00 0.00000000e+00] [-2.10940129e-07 1.40873601e+01 0.00000000e+00] [-1.12125360e-06 1.33677070e-08 1.40873622e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:45 -1077.468121 0.0026 FIRE: 1 22:25:45 -1077.468123 0.0023 FIRE: 2 22:25:45 -1077.468127 0.0017 FIRE: 3 22:25:45 -1077.468130 0.0013 FIRE: 4 22:25:45 -1077.468133 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.884046 Iterations: 144 Function evaluations: 327 Current VFE: 3.88404625849 Energy of Supercell: -1085.59277615 Unrelaxed Cell Volume: 2797.60030318 Current Relaxed Cell Volume: 2795.68533297 Current Relaxation Volume: 1.91497020888 Current Cell: [[ 1.40873540e+01 0.00000000e+00 0.00000000e+00] [-2.14681448e-07 1.40873541e+01 0.00000000e+00] [-1.15317393e-06 1.36273673e-08 1.40873540e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:07 -1077.468133 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.884046 Iterations: 113 Function evaluations: 279 Step Time Energy fmax FIRE: 0 22:26:23 -1077.468133 0.0008 FIRE: 1 22:26:23 -1077.468133 0.0007 FIRE: 2 22:26:23 -1077.468134 0.0006 FIRE: 3 22:26:24 -1077.468134 0.0004 FIRE: 4 22:26:24 -1077.468134 0.0004 FIRE: 5 22:26:24 -1077.468135 0.0003 FIRE: 6 22:26:24 -1077.468135 0.0002 FIRE: 7 22:26:24 -1077.468135 0.0002 FIRE: 8 22:26:24 -1077.468135 0.0002 FIRE: 9 22:26:24 -1077.468135 0.0002 FIRE: 10 22:26:24 -1077.468135 0.0001 FIRE: 11 22:26:24 -1077.468135 0.0001 FIRE: 12 22:26:24 -1077.468135 0.0001 FIRE: 13 22:26:24 -1077.468135 0.0001 FIRE: 14 22:26:24 -1077.468135 0.0001 FIRE: 15 22:26:24 -1077.468135 0.0001 FIRE: 16 22:26:24 -1077.468135 0.0000 FIRE: 17 22:26:24 -1077.468135 0.0000 FIRE: 18 22:26:24 -1077.468135 0.0001 FIRE: 19 22:26:24 -1077.468135 0.0001 Optimization terminated successfully. Current function value: 3.884045 Iterations: 155 Function evaluations: 385 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 3.8840445249 Vacancy Formation Energy (unrelaxed): 4.24059678186 Unrelaxed Cell Volume: 2797.60030318 Relaxed Cell Volume: 2795.68533297 Relaxation Volume: 1.91497020888 Relaxed Cell Vector: [14.08735194417704, -2.170633262436731e-07, 14.08735193324053, -1.1457835638274907e-06, 1.3927612906483767e-08, 14.087351276778582] Unrelaxed Cell Vector: [14.09056979416, 0.0, 14.09056979416, 0.0, 0.0, 14.09056979416] Relaxed Cell: [[ 1.40873519e+01 0.00000000e+00 0.00000000e+00] [-2.17063326e-07 1.40873519e+01 0.00000000e+00] [-1.14578356e-06 1.39276129e-08 1.40873513e+01]] Unrelaxed Cell: [[14.09056979 0. 0. ] [ 0. 14.09056979 0. ] [ 0. 0. 14.09056979]] Supercell Size: 5 Unrelaxed Cell: [[17.61321224 0. 0. ] [ 0. 17.61321224 0. ] [ 0. 0. 17.61321224]] Unrelaxed Cell Vector: [17.6132122427, 0.0, 17.6132122427, 0.0, 0.0, 17.6132122427] Unrelaxed Cell Energy: -2120.29839093 Energy of Unrelaxed Cell With Vacancy: -2120.29839093 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:49 -2111.817197 0.9138 FIRE: 1 22:26:49 -2111.915358 0.7488 FIRE: 2 22:26:49 -2112.042054 0.4510 FIRE: 3 22:26:49 -2112.115534 0.1743 FIRE: 4 22:26:49 -2112.113537 0.2546 FIRE: 5 22:26:49 -2112.118862 0.2369 FIRE: 6 22:26:49 -2112.128260 0.2026 FIRE: 7 22:26:49 -2112.139545 0.1539 FIRE: 8 22:26:49 -2112.150171 0.1037 FIRE: 9 22:26:49 -2112.157919 0.0646 FIRE: 10 22:26:49 -2112.161625 0.0454 FIRE: 11 22:26:50 -2112.161896 0.0958 FIRE: 12 22:26:50 -2112.162048 0.0945 FIRE: 13 22:26:50 -2112.162343 0.0920 FIRE: 14 22:26:50 -2112.162767 0.0883 FIRE: 15 22:26:50 -2112.163297 0.0834 FIRE: 16 22:26:50 -2112.163908 0.0775 FIRE: 17 22:26:50 -2112.164569 0.0706 FIRE: 18 22:26:50 -2112.165252 0.0630 FIRE: 19 22:26:50 -2112.165999 0.0537 FIRE: 20 22:26:50 -2112.166777 0.0429 FIRE: 21 22:26:50 -2112.167547 0.0306 FIRE: 22 22:26:50 -2112.168276 0.0252 FIRE: 23 22:26:50 -2112.168955 0.0296 FIRE: 24 22:26:50 -2112.169622 0.0324 FIRE: 25 22:26:51 -2112.170350 0.0339 FIRE: 26 22:26:51 -2112.171203 0.0321 FIRE: 27 22:26:51 -2112.172179 0.0261 FIRE: 28 22:26:51 -2112.173144 0.0171 FIRE: 29 22:26:51 -2112.173841 0.0108 FIRE: 30 22:26:51 -2112.174082 0.0121 FIRE: 31 22:26:51 -2112.174104 0.0116 FIRE: 32 22:26:51 -2112.174145 0.0107 FIRE: 33 22:26:51 -2112.174200 0.0094 FIRE: 34 22:26:51 -2112.174263 0.0078 FIRE: 35 22:26:51 -2112.174325 0.0059 FIRE: 36 22:26:51 -2112.174383 0.0053 FIRE: 37 22:26:51 -2112.174432 0.0056 FIRE: 38 22:26:51 -2112.174478 0.0057 FIRE: 39 22:26:51 -2112.174522 0.0057 FIRE: 40 22:26:51 -2112.174569 0.0058 FIRE: 41 22:26:51 -2112.174625 0.0061 FIRE: 42 22:26:51 -2112.174688 0.0056 FIRE: 43 22:26:52 -2112.174747 0.0040 FIRE: 44 22:26:52 -2112.174785 0.0030 FIRE: 45 22:26:52 -2112.174797 0.0061 FIRE: 46 22:26:52 -2112.174799 0.0059 FIRE: 47 22:26:52 -2112.174804 0.0054 FIRE: 48 22:26:52 -2112.174811 0.0048 FIRE: 49 22:26:52 -2112.174818 0.0041 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.882581 Iterations: 378 Function evaluations: 665 Current VFE: 3.88258113403 Energy of Supercell: -2120.29839093 Unrelaxed Cell Volume: 5464.06309215 Current Relaxed Cell Volume: 5462.1540695 Current Relaxation Volume: 1.9090226502 Current Cell: [[1.76111645e+01 0.00000000e+00 0.00000000e+00] [1.01222701e-04 1.76111620e+01 0.00000000e+00] [1.63486965e-05 2.46346609e-05 1.76111559e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:08 -2112.175213 0.0039 FIRE: 1 22:28:08 -2112.175219 0.0033 FIRE: 2 22:28:08 -2112.175228 0.0023 FIRE: 3 22:28:08 -2112.175238 0.0021 FIRE: 4 22:28:08 -2112.175248 0.0018 FIRE: 5 22:28:08 -2112.175257 0.0012 FIRE: 6 22:28:08 -2112.175264 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.882530 Iterations: 181 Function evaluations: 397 Current VFE: 3.88253005457 Energy of Supercell: -2120.29839093 Unrelaxed Cell Volume: 5464.06309215 Current Relaxed Cell Volume: 5462.14382214 Current Relaxation Volume: 1.9192700039 Current Cell: [[1.76111489e+01 0.00000000e+00 0.00000000e+00] [8.87783273e-07 1.76111498e+01 0.00000000e+00] [2.05123421e-05 1.56848052e-05 1.76111506e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:53 -2112.175264 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.882530 Iterations: 173 Function evaluations: 368 Step Time Energy fmax FIRE: 0 22:29:34 -2112.175264 0.0007 FIRE: 1 22:29:34 -2112.175265 0.0007 FIRE: 2 22:29:34 -2112.175266 0.0006 FIRE: 3 22:29:34 -2112.175268 0.0006 FIRE: 4 22:29:34 -2112.175270 0.0006 FIRE: 5 22:29:34 -2112.175272 0.0006 FIRE: 6 22:29:34 -2112.175274 0.0005 FIRE: 7 22:29:34 -2112.175276 0.0004 FIRE: 8 22:29:34 -2112.175277 0.0004 FIRE: 9 22:29:34 -2112.175279 0.0003 FIRE: 10 22:29:34 -2112.175279 0.0001 FIRE: 11 22:29:34 -2112.175279 0.0001 FIRE: 12 22:29:35 -2112.175279 0.0001 FIRE: 13 22:29:35 -2112.175279 0.0001 FIRE: 14 22:29:35 -2112.175279 0.0001 FIRE: 15 22:29:35 -2112.175279 0.0001 FIRE: 16 22:29:35 -2112.175279 0.0001 FIRE: 17 22:29:35 -2112.175279 0.0001 FIRE: 18 22:29:35 -2112.175279 0.0001 FIRE: 19 22:29:35 -2112.175279 0.0000 Optimization terminated successfully. Current function value: 3.882515 Iterations: 230 Function evaluations: 502 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 3.88251531963 Vacancy Formation Energy (unrelaxed): 4.24059678181 Unrelaxed Cell Volume: 5464.06309215 Relaxed Cell Volume: 5462.14382214 Relaxation Volume: 1.9192700039 Relaxed Cell Vector: [17.61114567156043, 1.6066906927710502e-06, 17.611148113200034, -1.0964795499489664e-06, 1.4272096003103624e-05, 17.611150229788265] Unrelaxed Cell Vector: [17.6132122427, 0.0, 17.6132122427, 0.0, 0.0, 17.6132122427] Relaxed Cell: [[ 1.76111457e+01 0.00000000e+00 0.00000000e+00] [ 1.60669069e-06 1.76111481e+01 0.00000000e+00] [-1.09647955e-06 1.42720960e-05 1.76111502e+01]] Unrelaxed Cell: [[17.61321224 0. 0. ] [ 0. 17.61321224 0. ] [ 0. 0. 17.61321224]] Supercell Size: 6 Unrelaxed Cell: [[21.13585469 0. 0. ] [ 0. 21.13585469 0. ] [ 0. 0. 21.13585469]] Unrelaxed Cell Vector: [21.13585469124, 0.0, 21.13585469124, 0.0, 0.0, 21.13585469124] Unrelaxed Cell Energy: -3663.87561951 Energy of Unrelaxed Cell With Vacancy: -3663.87561951 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:30 -3655.394426 0.9138 FIRE: 1 22:30:30 -3655.492586 0.7488 FIRE: 2 22:30:30 -3655.619282 0.4510 FIRE: 3 22:30:30 -3655.692760 0.1743 FIRE: 4 22:30:30 -3655.690755 0.2546 FIRE: 5 22:30:30 -3655.696080 0.2369 FIRE: 6 22:30:30 -3655.705477 0.2026 FIRE: 7 22:30:30 -3655.716762 0.1539 FIRE: 8 22:30:30 -3655.727389 0.1037 FIRE: 9 22:30:31 -3655.735142 0.0646 FIRE: 10 22:30:31 -3655.738860 0.0454 FIRE: 11 22:30:31 -3655.739155 0.0958 FIRE: 12 22:30:31 -3655.739307 0.0945 FIRE: 13 22:30:31 -3655.739604 0.0920 FIRE: 14 22:30:31 -3655.740030 0.0883 FIRE: 15 22:30:31 -3655.740563 0.0834 FIRE: 16 22:30:31 -3655.741176 0.0775 FIRE: 17 22:30:31 -3655.741840 0.0706 FIRE: 18 22:30:31 -3655.742526 0.0630 FIRE: 19 22:30:32 -3655.743275 0.0537 FIRE: 20 22:30:32 -3655.744055 0.0429 FIRE: 21 22:30:32 -3655.744826 0.0306 FIRE: 22 22:30:32 -3655.745552 0.0253 FIRE: 23 22:30:32 -3655.746226 0.0296 FIRE: 24 22:30:32 -3655.746884 0.0324 FIRE: 25 22:30:32 -3655.747600 0.0339 FIRE: 26 22:30:32 -3655.748442 0.0321 FIRE: 27 22:30:32 -3655.749411 0.0261 FIRE: 28 22:30:32 -3655.750378 0.0171 FIRE: 29 22:30:32 -3655.751094 0.0087 FIRE: 30 22:30:33 -3655.751377 0.0124 FIRE: 31 22:30:33 -3655.751401 0.0119 FIRE: 32 22:30:33 -3655.751446 0.0110 FIRE: 33 22:30:33 -3655.751507 0.0097 FIRE: 34 22:30:33 -3655.751578 0.0081 FIRE: 35 22:30:33 -3655.751651 0.0062 FIRE: 36 22:30:33 -3655.751723 0.0054 FIRE: 37 22:30:33 -3655.751788 0.0057 FIRE: 38 22:30:33 -3655.751855 0.0060 FIRE: 39 22:30:33 -3655.751925 0.0060 FIRE: 40 22:30:34 -3655.752003 0.0059 FIRE: 41 22:30:34 -3655.752094 0.0061 FIRE: 42 22:30:34 -3655.752197 0.0056 FIRE: 43 22:30:34 -3655.752302 0.0040 FIRE: 44 22:30:34 -3655.752390 0.0031 FIRE: 45 22:30:34 -3655.752455 0.0063 FIRE: 46 22:30:34 -3655.752514 0.0076 FIRE: 47 22:30:34 -3655.752578 0.0060 FIRE: 48 22:30:34 -3655.752623 0.0029 FIRE: 49 22:30:34 -3655.752629 0.0039 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.882162 Iterations: 263 Function evaluations: 519 Current VFE: 3.88216200099 Energy of Supercell: -3663.87561951 Unrelaxed Cell Volume: 9441.90102323 Current Relaxed Cell Volume: 9439.97940244 Current Relaxation Volume: 1.92162078795 Current Cell: [[2.11344240e+01 0.00000000e+00 0.00000000e+00] [6.94256393e-05 2.11344183e+01 0.00000000e+00] [2.22046770e-05 2.95929545e-05 2.11344199e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:15 -3655.752861 0.0035 FIRE: 1 22:32:15 -3655.752870 0.0026 FIRE: 2 22:32:15 -3655.752881 0.0013 FIRE: 3 22:32:15 -3655.752888 0.0016 FIRE: 4 22:32:15 -3655.752893 0.0023 FIRE: 5 22:32:15 -3655.752900 0.0020 FIRE: 6 22:32:15 -3655.752907 0.0012 FIRE: 7 22:32:15 -3655.752910 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.882113 Iterations: 240 Function evaluations: 481 Current VFE: 3.88211273495 Energy of Supercell: -3663.87561951 Unrelaxed Cell Volume: 9441.90102323 Current Relaxed Cell Volume: 9439.97744321 Current Relaxation Volume: 1.92358002625 Current Cell: [[ 2.11344203e+01 0.00000000e+00 0.00000000e+00] [ 4.52698189e-06 2.11344185e+01 0.00000000e+00] [ 2.24402144e-05 -4.75575360e-06 2.11344190e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:50 -3655.752910 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.882113 Iterations: 163 Function evaluations: 361 Step Time Energy fmax FIRE: 0 22:35:00 -3655.752910 0.0008 FIRE: 1 22:35:00 -3655.752910 0.0007 FIRE: 2 22:35:00 -3655.752911 0.0005 FIRE: 3 22:35:01 -3655.752912 0.0004 FIRE: 4 22:35:01 -3655.752913 0.0004 FIRE: 5 22:35:01 -3655.752914 0.0004 FIRE: 6 22:35:01 -3655.752914 0.0002 FIRE: 7 22:35:01 -3655.752915 0.0002 FIRE: 8 22:35:01 -3655.752915 0.0003 FIRE: 9 22:35:01 -3655.752915 0.0002 FIRE: 10 22:35:01 -3655.752915 0.0002 FIRE: 11 22:35:01 -3655.752915 0.0002 FIRE: 12 22:35:01 -3655.752915 0.0002 FIRE: 13 22:35:01 -3655.752915 0.0001 FIRE: 14 22:35:01 -3655.752915 0.0001 FIRE: 15 22:35:01 -3655.752915 0.0001 FIRE: 16 22:35:02 -3655.752915 0.0001 FIRE: 17 22:35:02 -3655.752915 0.0001 FIRE: 18 22:35:02 -3655.752916 0.0001 FIRE: 19 22:35:02 -3655.752916 0.0000 Optimization terminated successfully. Current function value: 3.882107 Iterations: 205 Function evaluations: 463 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 3.88210721313 Vacancy Formation Energy (unrelaxed): 4.24059678181 Unrelaxed Cell Volume: 9441.90102323 Relaxed Cell Volume: 9439.97744321 Relaxation Volume: 1.92358002625 Relaxed Cell Vector: [21.134420859540796, 8.227191123662252e-06, 21.134419214739722, 1.2274014826922457e-06, -5.647533511510372e-06, 21.134420403653785] Unrelaxed Cell Vector: [21.13585469124, 0.0, 21.13585469124, 0.0, 0.0, 21.13585469124] Relaxed Cell: [[ 2.11344209e+01 0.00000000e+00 0.00000000e+00] [ 8.22719112e-06 2.11344192e+01 0.00000000e+00] [ 1.22740148e-06 -5.64753351e-06 2.11344204e+01]] Unrelaxed Cell: [[21.13585469 0. 0. ] [ 0. 21.13585469 0. ] [ 0. 0. 21.13585469]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [4.2405967818576755, 4.240596781808108, 4.240596781809927] Formation Energy By Size: [3.884044524900901, 3.882515319632148, 3.882107213132713] Relaxation Volume By Size: [1.9149702088807317, 1.9192700039038755, 1.923580026252239] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.24059678 4.24059678] Fitting Results: (array([4.24059678e+00, 6.50061519e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.88404452 3.88251532] Fitting Results: (array([3.88091091, 0.20055151]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.91497021 1.91927 ] Fitting Results: (array([ 1.92378126, -0.56390754]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.24059678 4.24059678] Fitting Results: (array([ 4.24059678e+00, -5.40015186e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.88251532 3.88210721] Fitting Results: (array([3.88154663, 0.12108654]), 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: [1.91927 1.92358003] Fitting Results: (array([ 1.92950039, -1.27879784]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.24059678 4.24059678 4.24059678] Fitting Results: (array([4.24059678e+00, 4.71022014e-09]), array([1.71928101e-22]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.88404452 3.88251532 3.88210721] Fitting Results: (array([3.8811905 , 0.18034373]), array([2.19040059e-08]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.91497021 1.91927 1.92358003] Fitting Results: (array([ 1.9262966 , -0.74570267]), array([1.77276406e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [4.24059678 4.24059678 4.24059678] Fitting Results: (array([ 4.24059678e+00, -3.10736337e-08, 1.24228970e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.88404452 3.88251532 3.88210721] Fitting Results: (array([ 3.88206026, -0.22355775, 1.40220407]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.91497021 1.91927 1.92358003] Fitting Results: (array([ 1.93412113, -4.37931966, 12.61464169]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [4.24059678 4.24059678 4.24059678] Fitting Results: (array([ 4.24059678e+00, -1.41766915e-08, 2.40135367e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.88404452 3.88251532 3.88210721] Fitting Results: (array([ 3.88191067, -0.03283766, 2.71046915]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.91497021 1.91927 1.92358003] Fitting Results: (array([ 1.93277543, -2.66354538, 24.38418043]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [4.24059678 4.24059678 4.24059678] Fitting Results: (array([ 4.24059678e+00, -8.62634032e-09, 6.40291156e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.88404452 3.88251532 3.88210721] Fitting Results: (array([3.8818143 , 0.02981057, 7.22712962]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.91497021 1.91927 1.92358003] Fitting Results: (array([ 1.93190844, -2.09994341, 65.0173911 ]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [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([4.240596781756101, 4.240596781812426]) list([4.240596781780875]) list([4.240596781857933]) list([4.240596781844681]) list([4.24059678183614])] Formation Energy Fits By Size: [list([3.8809109075468964, 3.8815466272818413]) list([3.8811905040887753]) list([3.8820602551471586]) list([3.8819106707571103]) list([3.8818142987491826])] Relaxation Volume Fits By Size: [list([1.9237812642560255, 1.9295003866208704]) list([1.9262965972681874]) list([1.9341211344918048]) list([1.9327754291698875]) list([1.9319084381429092])] [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" 4.240596781812426 "source-unit" "eV" "source-std-uncert-value" 5.521816092556197e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.52264244854 "source-unit" "angstrom" } "host-b" { "source-value" 3.52264244854 "source-unit" "angstrom" } "host-c" { "source-value" 3.52264244854 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.240596781850974 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.52264244854 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52264244854 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52264244854 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" 3.8815466272818413 "source-unit" "eV" "source-std-uncert-value" 0.0005136575459227116 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.52264244854 "source-unit" "angstrom" } "host-b" { "source-value" 3.52264244854 "source-unit" "angstrom" } "host-c" { "source-value" 3.52264244854 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.240596781850974 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.52264244854 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52264244854 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52264244854 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.9295003866208704 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004771386997774294 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.52264244854 "source-unit" "angstrom" } "host-b" { "source-value" 3.52264244854 "source-unit" "angstrom" } "host-c" { "source-value" 3.52264244854 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } ]