element(s): ['C', 'Si'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0939', '14.727528', '0.097173129', '0.20828436', '0.31939456', '0.43050707', '0.54161674', '0.65272563', '0.76389665', '0.98607212', '0.94439838', '0.722225', '0.61108751', '0.49997312', '0.38885955', '0.27774817', '0.16663876', '0.055529197', '0.87509158', '0.041760924', '0.26398337', '0.48620572', '0.70842417', '0.22220372', '0.44442599', '0.99998379', '0.66665165', '0.83331663', '0.59731516', '0.81940175', '0.37509487', '0.15287279', '0.93056624', '0.11109456', '0.33331393', '0.55554072', '0.77773395', '0.88888856'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.09717313] [0. 0. 0.20828436] [0. 0. 0.31939456] [0. 0. 0.43050707] [0. 0. 0.54161674] [0. 0. 0.65272563] [0. 0. 0.76389665] [0. 0. 0.98607212] [0.33333333 0.66666667 0.87509158] [0.33333333 0.66666667 0.04176092] [0.33333333 0.66666667 0.26398337] [0.33333333 0.66666667 0.48620572] [0.33333333 0.66666667 0.70842417] [0.66666667 0.33333333 0.59731516] [0.66666667 0.33333333 0.81940175] [0.66666667 0.33333333 0.37509487] [0.66666667 0.33333333 0.15287279] [0.66666667 0.33333333 0.93056624] [0. 0. 0.94439838] [0. 0. 0.722225 ] [0. 0. 0.61108751] [0. 0. 0.49997312] [0. 0. 0.38885955] [0. 0. 0.27774817] [0. 0. 0.16663876] [0. 0. 0.0555292 ] [0.33333333 0.66666667 0.22220372] [0.33333333 0.66666667 0.44442599] [0.33333333 0.66666667 0.99998379] [0.33333333 0.66666667 0.66665165] [0.33333333 0.66666667 0.83331663] [0.66666667 0.33333333 0.11109456] [0.66666667 0.33333333 0.33331393] [0.66666667 0.33333333 0.55554072] [0.66666667 0.33333333 0.77773395] [0.66666667 0.33333333 0.88888856]] spacegroup = 156 cell = [[3.0939, 0, 0], [-1.54695, 2.6793959967687, 0], [0, 0, 45.5655]] ========================================= Step Time Energy fmax BFGS: 0 15:34:52 -229.092875 0.7811 BFGS: 1 15:34:52 -229.157762 0.3974 BFGS: 2 15:34:52 -229.166400 0.3806 BFGS: 3 15:34:52 -229.185436 0.3336 BFGS: 4 15:34:52 -229.200277 0.2925 BFGS: 5 15:34:52 -229.221735 0.3259 BFGS: 6 15:34:52 -229.242954 0.3684 BFGS: 7 15:34:52 -229.264560 0.4047 BFGS: 8 15:34:52 -229.284752 0.3722 BFGS: 9 15:34:52 -229.300769 0.2659 BFGS: 10 15:34:53 -229.308561 0.1636 BFGS: 11 15:34:53 -229.310396 0.1394 BFGS: 12 15:34:53 -229.312395 0.0610 BFGS: 13 15:34:53 -229.313011 0.0582 BFGS: 14 15:34:53 -229.313589 0.0547 BFGS: 15 15:34:53 -229.313916 0.0521 BFGS: 16 15:34:53 -229.314252 0.0485 BFGS: 17 15:34:53 -229.314576 0.0438 BFGS: 18 15:34:53 -229.314924 0.0494 BFGS: 19 15:34:53 -229.315233 0.0406 BFGS: 20 15:34:53 -229.315472 0.0304 BFGS: 21 15:34:53 -229.315615 0.0204 BFGS: 22 15:34:53 -229.315687 0.0174 BFGS: 23 15:34:53 -229.315728 0.0161 BFGS: 24 15:34:53 -229.315765 0.0145 BFGS: 25 15:34:53 -229.315810 0.0167 BFGS: 26 15:34:53 -229.315858 0.0177 BFGS: 27 15:34:53 -229.315905 0.0165 BFGS: 28 15:34:53 -229.315939 0.0139 BFGS: 29 15:34:53 -229.315959 0.0078 BFGS: 30 15:34:53 -229.315967 0.0040 BFGS: 31 15:34:54 -229.315969 0.0034 BFGS: 32 15:34:54 -229.315971 0.0024 BFGS: 33 15:34:54 -229.315972 0.0026 BFGS: 34 15:34:54 -229.315973 0.0029 BFGS: 35 15:34:54 -229.315973 0.0021 BFGS: 36 15:34:54 -229.315974 0.0011 BFGS: 37 15:34:54 -229.315974 0.0010 BFGS: 38 15:34:54 -229.315974 0.0008 BFGS: 39 15:34:54 -229.315974 0.0011 BFGS: 40 15:34:54 -229.315974 0.0015 BFGS: 41 15:34:54 -229.315975 0.0017 BFGS: 42 15:34:54 -229.315976 0.0015 BFGS: 43 15:34:54 -229.315976 0.0008 BFGS: 44 15:34:54 -229.315976 0.0005 BFGS: 45 15:34:54 -229.315976 0.0003 BFGS: 46 15:34:54 -229.315976 0.0002 BFGS: 47 15:34:54 -229.315976 0.0001 BFGS: 48 15:34:54 -229.315976 0.0000 BFGS: 49 15:34:54 -229.315976 0.0000 BFGS: 50 15:34:54 -229.315976 0.0000 BFGS: 51 15:34:54 -229.315976 0.0000 BFGS: 52 15:34:54 -229.315976 0.0000 BFGS: 53 15:34:54 -229.315976 0.0000 BFGS: 54 15:34:54 -229.315976 0.0000 BFGS: 55 15:34:54 -229.315976 0.0000 BFGS: 56 15:34:54 -229.315976 0.0000 BFGS: 57 15:34:54 -229.315976 0.0000 BFGS: 58 15:34:54 -229.315976 0.0000 BFGS: 59 15:34:54 -229.315976 0.0000 BFGS: 60 15:34:54 -229.315976 0.0000 BFGS: 61 15:34:54 -229.315976 0.0000 BFGS: 62 15:34:54 -229.315976 0.0000 BFGS: 63 15:34:55 -229.315976 0.0000 BFGS: 64 15:34:55 -229.315976 0.0000 BFGS: 65 15:34:55 -229.315976 0.0000 BFGS: 66 15:34:55 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-229.315976 0.0000 BFGS: 331 15:35:03 -229.315976 0.0000 BFGS: 332 15:35:03 -229.315976 0.0000 BFGS: 333 15:35:03 -229.315976 0.0000 BFGS: 334 15:35:03 -229.315976 0.0000 BFGS: 335 15:35:03 -229.315976 0.0000 BFGS: 336 15:35:03 -229.315976 0.0000 BFGS: 337 15:35:03 -229.315976 0.0000 BFGS: 338 15:35:03 -229.315976 0.0000 BFGS: 339 15:35:03 -229.315976 0.0000 BFGS: 340 15:35:03 -229.315976 0.0000 BFGS: 341 15:35:03 -229.315976 0.0000 BFGS: 342 15:35:03 -229.315976 0.0000 BFGS: 343 15:35:03 -229.315976 0.0000 BFGS: 344 15:35:03 -229.315976 0.0000 BFGS: 345 15:35:03 -229.315976 0.0000 BFGS: 346 15:35:03 -229.315976 0.0000 BFGS: 347 15:35:03 -229.315976 0.0000 BFGS: 348 15:35:03 -229.315976 0.0000 BFGS: 349 15:35:03 -229.315976 0.0000 BFGS: 350 15:35:03 -229.315976 0.0000 BFGS: 351 15:35:03 -229.315976 0.0000 BFGS: 352 15:35:03 -229.315976 0.0000 BFGS: 353 15:35:03 -229.315976 0.0000 BFGS: 354 15:35:03 -229.315976 0.0000 BFGS: 355 15:35:03 -229.315976 0.0000 BFGS: 356 15:35:03 -229.315976 0.0000 BFGS: 357 15:35:03 -229.315976 0.0000 BFGS: 358 15:35:03 -229.315976 0.0000 BFGS: 359 15:35:03 -229.315976 0.0000 BFGS: 360 15:35:03 -229.315976 0.0000 BFGS: 361 15:35:03 -229.315976 0.0000 BFGS: 362 15:35:03 -229.315976 0.0000 Minimization converged after 362 steps. Maximum force component: 9.88649412336784e-09 eV/Angstrom Maximum stress component: 1.3220620221778124e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.20626648e-35 6.80544554e-35 9.67021016e-02] [1.53533615e-35 2.43861799e-34 2.07921895e-01] [8.57926043e-35 1.88283993e-34 3.19141683e-01] [1.54278586e-34 3.67494059e-34 4.30361471e-01] [2.70768752e-34 5.08139934e-34 5.41581259e-01] [2.74345254e-34 5.76194389e-34 6.52801182e-01] [2.25839019e-34 5.85268317e-34 7.64054946e-01] [6.37801086e-34 1.01627987e-33 9.85480946e-01] [3.33333333e-01 6.66666667e-01 8.74863620e-01] [3.33333333e-01 6.66666667e-01 4.12071925e-02] [3.33333333e-01 6.66666667e-01 2.63644713e-01] [3.33333333e-01 6.66666667e-01 4.86084289e-01] [3.33333333e-01 6.66666667e-01 7.08520929e-01] [6.66666667e-01 3.33333333e-01 5.97304066e-01] [6.66666667e-01 3.33333333e-01 8.19140440e-01] [6.66666667e-01 3.33333333e-01 3.74864501e-01] [6.66666667e-01 3.33333333e-01 1.52424934e-01] [6.66666667e-01 3.33333333e-01 9.30395582e-01] [1.80870710e-34 3.53883168e-34 9.44335468e-01] [1.71981473e-34 4.26474587e-34 7.22798648e-01] [2.15831515e-34 4.94529043e-34 6.11577703e-01] [2.39384449e-34 4.35548515e-34 5.00357911e-01] [2.10054874e-36 1.63330693e-34 3.89138123e-01] [4.30062783e-35 1.36108911e-34 2.77918335e-01] [8.68399553e-35 1.59927970e-34 1.66698548e-01] [1.68833769e-35 3.94148721e-35 5.54790628e-02] [3.33333333e-01 6.66666667e-01 2.22288406e-01] [3.33333333e-01 6.66666667e-01 4.44727982e-01] [3.33333333e-01 6.66666667e-01 9.99850920e-01] [3.33333333e-01 6.66666667e-01 6.67165716e-01] [3.33333333e-01 6.66666667e-01 8.33508440e-01] [6.66666667e-01 3.33333333e-01 1.11068627e-01] [6.66666667e-01 3.33333333e-01 3.33508194e-01] [6.66666667e-01 3.33333333e-01 5.55947763e-01] [6.66666667e-01 3.33333333e-01 7.77994834e-01] [6.66666667e-01 3.33333333e-01 8.89139591e-01]] cellpar = Cell([[3.06354713976755, 1.2214282946158186e-18, -2.7479360502228057e-21], [-1.531773569883775, 2.6531096487298953, -5.4958721004456115e-21], [-4.1082799886877407e-20, -1.185958278687632e-19, 45.84834292090237]]) forces = [[ 2.02287921e-30 5.83954930e-30 -2.25753016e-09] [-1.63767930e-29 1.09431202e-30 3.89222254e-09] [-7.50003301e-30 -2.16507304e-29 8.37002556e-09] [-1.93269100e-29 -7.42194204e-30 7.18454862e-09] [-1.68462514e-30 -4.86309389e-30 1.88003912e-09] [ 1.62624449e-29 -1.42440670e-30 -3.76461018e-09] [ 5.43885373e-30 1.57006183e-29 -6.06975259e-09] [-7.69632702e-30 2.61526589e-29 -5.79516446e-09] [ 4.45254350e-30 1.28533859e-29 -4.96903185e-09] [ 3.70606116e-30 1.06984770e-29 -4.13595869e-09] [-5.34741913e-30 -1.54366694e-29 5.96771171e-09] [-4.66619422e-30 -1.34701424e-29 5.20746574e-09] [-8.61694121e-30 2.34950747e-29 -4.76776041e-09] [ 1.16901718e-30 3.37466191e-30 -1.30462141e-09] [ 5.33939144e-30 1.54134954e-29 -5.95875282e-09] [-8.54892279e-30 -2.46786144e-29 9.54058499e-09] [ 1.74424131e-32 5.03519096e-32 -1.94657068e-11] [ 5.24675674e-30 1.51460821e-29 -5.85537263e-09] [ 5.09259316e-30 1.47010502e-29 -5.68332631e-09] [ 1.77376578e-29 2.83416618e-30 -5.41094558e-09] [ 2.13657337e-30 6.16775605e-30 -2.38441267e-09] [-1.63265031e-29 1.23948657e-30 3.83609905e-09] [-7.67443654e-30 -2.21541900e-29 8.56465965e-09] [ 6.37909890e-30 -2.99551690e-29 7.26518906e-09] [-1.85248810e-30 -5.34767253e-30 2.06737394e-09] [ 2.73356855e-30 7.89113269e-30 -3.05065839e-09] [ 8.00986064e-30 -2.52475653e-29 5.44526141e-09] [-1.91461472e-29 -6.90012491e-30 6.98281766e-09] [ 4.30592980e-30 1.24301486e-29 -4.80541118e-09] [ 1.62846505e-29 -1.36030456e-30 -3.78939163e-09] [ 4.71307007e-30 1.36054614e-29 -5.25977911e-09] [ 8.72883040e-31 2.51979629e-30 -9.74136161e-10] [-8.85887763e-30 -2.55733769e-29 9.88649412e-09] [-8.94104295e-31 -2.58105678e-30 9.97819050e-10] [ 5.07737756e-30 1.46571265e-29 -5.66634573e-09] [ 4.62893460e-30 1.33625832e-29 -5.16588405e-09]] stress = [ 1.32206202e-11 1.32206202e-11 -7.69714036e-12 -1.31978585e-27 -4.57187231e-28 -5.74675800e-28] energy per atom = -6.369888227130127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0