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 11:49:39 -229.092875 0.781089 BFGS: 1 11:49:39 -229.157762 0.397414 BFGS: 2 11:49:39 -229.166400 0.380599 BFGS: 3 11:49:39 -229.185436 0.333569 BFGS: 4 11:49:39 -229.200277 0.292547 BFGS: 5 11:49:39 -229.221735 0.325944 BFGS: 6 11:49:39 -229.242954 0.368446 BFGS: 7 11:49:39 -229.264560 0.404705 BFGS: 8 11:49:39 -229.284752 0.372176 BFGS: 9 11:49:39 -229.300769 0.265890 BFGS: 10 11:49:39 -229.308561 0.163613 BFGS: 11 11:49:39 -229.310396 0.139427 BFGS: 12 11:49:39 -229.312395 0.060974 BFGS: 13 11:49:39 -229.313011 0.058153 BFGS: 14 11:49:39 -229.313589 0.054682 BFGS: 15 11:49:39 -229.313916 0.052096 BFGS: 16 11:49:39 -229.314252 0.048504 BFGS: 17 11:49:39 -229.314576 0.043828 BFGS: 18 11:49:39 -229.314924 0.049401 BFGS: 19 11:49:39 -229.315233 0.040637 BFGS: 20 11:49:39 -229.315472 0.030396 BFGS: 21 11:49:39 -229.315615 0.020398 BFGS: 22 11:49:39 -229.315687 0.017427 BFGS: 23 11:49:39 -229.315728 0.016137 BFGS: 24 11:49:39 -229.315765 0.014549 BFGS: 25 11:49:39 -229.315810 0.016735 BFGS: 26 11:49:39 -229.315858 0.017710 BFGS: 27 11:49:39 -229.315905 0.016501 BFGS: 28 11:49:39 -229.315939 0.013938 BFGS: 29 11:49:39 -229.315959 0.007831 BFGS: 30 11:49:39 -229.315967 0.004040 BFGS: 31 11:49:39 -229.315969 0.003444 BFGS: 32 11:49:39 -229.315971 0.002439 BFGS: 33 11:49:39 -229.315972 0.002592 BFGS: 34 11:49:39 -229.315973 0.002909 BFGS: 35 11:49:39 -229.315973 0.002070 BFGS: 36 11:49:39 -229.315974 0.001141 BFGS: 37 11:49:39 -229.315974 0.001009 BFGS: 38 11:49:39 -229.315974 0.000795 BFGS: 39 11:49:39 -229.315974 0.001083 BFGS: 40 11:49:39 -229.315974 0.001538 BFGS: 41 11:49:39 -229.315975 0.001664 BFGS: 42 11:49:39 -229.315976 0.001547 BFGS: 43 11:49:39 -229.315976 0.000843 BFGS: 44 11:49:39 -229.315976 0.000459 BFGS: 45 11:49:39 -229.315976 0.000263 BFGS: 46 11:49:39 -229.315976 0.000227 BFGS: 47 11:49:39 -229.315976 0.000115 BFGS: 48 11:49:39 -229.315976 0.000043 BFGS: 49 11:49:40 -229.315976 0.000023 BFGS: 50 11:49:40 -229.315976 0.000016 BFGS: 51 11:49:40 -229.315976 0.000014 BFGS: 52 11:49:40 -229.315976 0.000010 BFGS: 53 11:49:40 -229.315976 0.000006 BFGS: 54 11:49:40 -229.315976 0.000003 BFGS: 55 11:49:40 -229.315976 0.000002 BFGS: 56 11:49:40 -229.315976 0.000002 BFGS: 57 11:49:40 -229.315976 0.000002 BFGS: 58 11:49:40 -229.315976 0.000002 BFGS: 59 11:49:40 -229.315976 0.000002 BFGS: 60 11:49:40 -229.315976 0.000001 BFGS: 61 11:49:40 -229.315976 0.000001 BFGS: 62 11:49:40 -229.315976 0.000001 BFGS: 63 11:49:40 -229.315976 0.000001 BFGS: 64 11:49:40 -229.315976 0.000000 BFGS: 65 11:49:40 -229.315976 0.000000 BFGS: 66 11:49:40 -229.315976 0.000000 BFGS: 67 11:49:40 -229.315976 0.000000 BFGS: 68 11:49:40 -229.315976 0.000000 BFGS: 69 11:49:40 -229.315976 0.000000 BFGS: 70 11:49:40 -229.315976 0.000000 BFGS: 71 11:49:40 -229.315976 0.000000 BFGS: 72 11:49:40 -229.315976 0.000000 BFGS: 73 11:49:40 -229.315976 0.000000 BFGS: 74 11:49:40 -229.315976 0.000000 BFGS: 75 11:49:40 -229.315976 0.000000 BFGS: 76 11:49:40 -229.315976 0.000000 BFGS: 77 11:49:40 -229.315976 0.000000 BFGS: 78 11:49:40 -229.315976 0.000000 BFGS: 79 11:49:40 -229.315976 0.000000 BFGS: 80 11:49:40 -229.315976 0.000000 BFGS: 81 11:49:40 -229.315976 0.000000 BFGS: 82 11:49:40 -229.315976 0.000000 BFGS: 83 11:49:40 -229.315976 0.000000 BFGS: 84 11:49:40 -229.315976 0.000000 BFGS: 85 11:49:40 -229.315976 0.000000 BFGS: 86 11:49:40 -229.315976 0.000000 BFGS: 87 11:49:40 -229.315976 0.000000 BFGS: 88 11:49:40 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0.000000 BFGS: 339 11:49:45 -229.315976 0.000000 BFGS: 340 11:49:45 -229.315976 0.000000 BFGS: 341 11:49:45 -229.315976 0.000000 BFGS: 342 11:49:45 -229.315976 0.000000 BFGS: 343 11:49:45 -229.315976 0.000000 BFGS: 344 11:49:45 -229.315976 0.000000 BFGS: 345 11:49:45 -229.315976 0.000000 BFGS: 346 11:49:45 -229.315976 0.000000 BFGS: 347 11:49:45 -229.315976 0.000000 BFGS: 348 11:49:45 -229.315976 0.000000 BFGS: 349 11:49:45 -229.315976 0.000000 BFGS: 350 11:49:46 -229.315976 0.000000 BFGS: 351 11:49:46 -229.315976 0.000000 BFGS: 352 11:49:46 -229.315976 0.000000 BFGS: 353 11:49:46 -229.315976 0.000000 BFGS: 354 11:49:46 -229.315976 0.000000 BFGS: 355 11:49:46 -229.315976 0.000000 BFGS: 356 11:49:46 -229.315976 0.000000 BFGS: 357 11:49:46 -229.315976 0.000000 BFGS: 358 11:49:46 -229.315976 0.000000 BFGS: 359 11:49:46 -229.315976 0.000000 BFGS: 360 11:49:46 -229.315976 0.000000 BFGS: 361 11:49:46 -229.315976 0.000000 BFGS: 362 11:49:46 -229.315976 0.000000 Minimization converged after 362 steps. Maximum force component: 9.886274188186661e-09 eV/Angstrom Maximum stress component: 1.3222411160145748e-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 = [[0.00000000e+00 2.00617703e-36 9.67021016e-02] [2.41371235e-36 0.00000000e+00 2.07921895e-01] [2.18472628e-36 0.00000000e+00 3.19141683e-01] [0.00000000e+00 1.06586200e-35 4.30361471e-01] [0.00000000e+00 9.94685562e-37 5.41581259e-01] [0.00000000e+00 1.12289050e-35 6.52801182e-01] [0.00000000e+00 0.00000000e+00 7.64054946e-01] [8.94234441e-36 0.00000000e+00 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] [1.44716838e-37 0.00000000e+00 9.44335468e-01] [3.22406876e-36 0.00000000e+00 7.22798648e-01] [1.96308513e-36 0.00000000e+00 6.11577703e-01] [0.00000000e+00 1.72089204e-35 5.00357911e-01] [2.13078918e-37 0.00000000e+00 3.89138123e-01] [0.00000000e+00 7.81642519e-37 2.77918335e-01] [2.74270535e-37 0.00000000e+00 1.66698548e-01] [1.89543729e-36 0.00000000e+00 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([[3.063547139767547, 1.379048886916978e-18, -4.655212836931641e-32], [-1.5317735698837736, 2.6531096487298997, -9.310424493222532e-32], [-6.959739015579298e-31, -2.0091035898375515e-30, 45.84834292090237]]) forces = [[ 3.42685609e-41 9.89248139e-41 -2.25749375e-09] [ 9.66685028e-30 -1.11623172e-29 3.89221788e-09] [-1.27059603e-40 -3.66789479e-40 8.37024527e-09] [-1.12779920e-29 1.11623172e-29 7.18447291e-09] [-2.85325746e-41 -8.23664479e-41 1.87962690e-09] [ 1.12779920e-29 -1.11623172e-29 -3.76453602e-09] [ 9.21319568e-41 2.65962049e-40 -6.06933326e-09] [-9.66685028e-30 1.11623172e-29 -5.79554360e-09] [ 7.54243190e-41 2.17731254e-40 -4.96869212e-09] [ 6.27827185e-41 1.81238096e-40 -4.13590739e-09] [-1.12779920e-29 1.11623172e-29 5.96788258e-09] [ 1.61114171e-30 -2.28182740e-40 5.20719817e-09] [-9.66685028e-30 1.11623172e-29 -4.76752671e-09] [ 1.98071696e-41 5.71783732e-41 -1.30482752e-09] [ 9.04499476e-41 2.61106507e-40 -5.95852834e-09] [-1.44828253e-40 -4.18083154e-40 9.54078222e-09] [ 2.95663027e-43 8.53505639e-43 -1.94772531e-11] [ 8.88828445e-41 2.56582670e-40 -5.85529303e-09] [ 8.62665472e-41 2.49030070e-40 -5.68294045e-09] [-1.28891337e-29 1.11623172e-29 -5.41125073e-09] [ 3.61932015e-41 1.04480773e-40 -2.38428238e-09] [ 1.61114171e-30 -1.68115745e-40 3.83645143e-09] [-1.30008790e-40 -3.75303047e-40 8.56452742e-09] [ 3.22228343e-30 -3.18359198e-40 7.26505184e-09] [-3.13829394e-41 -9.05947423e-41 2.06739903e-09] [-3.22228343e-30 1.33680902e-40 -3.05063808e-09] [ 9.66685028e-30 -1.11623172e-29 5.44516665e-09] [-1.06002019e-40 -3.06001469e-40 6.98304475e-09] [ 3.22228343e-30 2.10577591e-40 -4.80544338e-09] [-1.12779920e-29 1.11623172e-29 -3.78960568e-09] [ 7.98455384e-41 2.30494215e-40 -5.25994670e-09] [ 1.47874540e-41 4.26877025e-41 -9.74146097e-10] [-1.50072792e-40 -4.33222832e-40 9.88627419e-09] [-1.51519897e-41 -4.37400264e-41 9.98160443e-10] [ 8.60217485e-41 2.48323397e-40 -5.66681396e-09] [ 7.84236180e-41 2.26389484e-40 -5.16627552e-09]] stress = [ 1.32224112e-11 1.32224112e-11 -7.69803652e-12 -2.23607801e-38 -7.74600144e-39 -1.29994886e-27] energy per atom = -6.369888227130126 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0