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_Wagner_2007_SiC__MO_430846853065_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 13:49:35 -231.515568 0.433251 BFGS: 1 13:49:35 -231.522266 0.271149 BFGS: 2 13:49:35 -231.530105 0.201908 BFGS: 3 13:49:35 -231.531785 0.208102 BFGS: 4 13:49:35 -231.540340 0.207623 BFGS: 5 13:49:35 -231.548127 0.264370 BFGS: 6 13:49:35 -231.558275 0.256303 BFGS: 7 13:49:35 -231.566369 0.162387 BFGS: 8 13:49:35 -231.569140 0.074387 BFGS: 9 13:49:35 -231.569666 0.053841 BFGS: 10 13:49:36 -231.569809 0.024893 BFGS: 11 13:49:36 -231.569861 0.012433 BFGS: 12 13:49:36 -231.569882 0.010500 BFGS: 13 13:49:36 -231.569892 0.009221 BFGS: 14 13:49:36 -231.569899 0.008279 BFGS: 15 13:49:36 -231.569909 0.007310 BFGS: 16 13:49:36 -231.569919 0.007624 BFGS: 17 13:49:36 -231.569932 0.009972 BFGS: 18 13:49:36 -231.569950 0.011885 BFGS: 19 13:49:36 -231.569970 0.010702 BFGS: 20 13:49:36 -231.569984 0.008564 BFGS: 21 13:49:36 -231.569992 0.005753 BFGS: 22 13:49:36 -231.569996 0.004586 BFGS: 23 13:49:36 -231.569999 0.002935 BFGS: 24 13:49:36 -231.570000 0.001881 BFGS: 25 13:49:36 -231.570000 0.001022 BFGS: 26 13:49:36 -231.570000 0.000481 BFGS: 27 13:49:36 -231.570000 0.000259 BFGS: 28 13:49:36 -231.570000 0.000286 BFGS: 29 13:49:36 -231.570000 0.000377 BFGS: 30 13:49:36 -231.570000 0.000395 BFGS: 31 13:49:36 -231.570000 0.000214 BFGS: 32 13:49:36 -231.570000 0.000078 BFGS: 33 13:49:36 -231.570000 0.000023 BFGS: 34 13:49:36 -231.570000 0.000015 BFGS: 35 13:49:36 -231.570000 0.000010 BFGS: 36 13:49:36 -231.570000 0.000010 BFGS: 37 13:49:36 -231.570000 0.000010 BFGS: 38 13:49:36 -231.570000 0.000003 BFGS: 39 13:49:36 -231.570000 0.000003 BFGS: 40 13:49:36 -231.570000 0.000003 BFGS: 41 13:49:36 -231.570000 0.000004 BFGS: 42 13:49:36 -231.570000 0.000006 BFGS: 43 13:49:36 -231.570000 0.000007 BFGS: 44 13:49:36 -231.570000 0.000007 BFGS: 45 13:49:36 -231.570000 0.000004 BFGS: 46 13:49:36 -231.570000 0.000002 BFGS: 47 13:49:36 -231.570000 0.000001 BFGS: 48 13:49:36 -231.570000 0.000001 BFGS: 49 13:49:36 -231.570000 0.000001 BFGS: 50 13:49:36 -231.570000 0.000000 BFGS: 51 13:49:36 -231.570000 0.000000 BFGS: 52 13:49:36 -231.570000 0.000000 BFGS: 53 13:49:36 -231.570000 0.000000 BFGS: 54 13:49:36 -231.570000 0.000000 BFGS: 55 13:49:36 -231.570000 0.000000 BFGS: 56 13:49:37 -231.570000 0.000000 BFGS: 57 13:49:37 -231.570000 0.000000 BFGS: 58 13:49:37 -231.570000 0.000000 BFGS: 59 13:49:37 -231.570000 0.000000 BFGS: 60 13:49:37 -231.570000 0.000000 BFGS: 61 13:49:37 -231.570000 0.000000 BFGS: 62 13:49:37 -231.570000 0.000000 BFGS: 63 13:49:37 -231.570000 0.000000 BFGS: 64 13:49:37 -231.570000 0.000000 BFGS: 65 13:49:37 -231.570000 0.000000 BFGS: 66 13:49:37 -231.570000 0.000000 BFGS: 67 13:49:37 -231.570000 0.000000 Minimization converged after 67 steps. Maximum force component: 9.306527548602618e-09 eV/Angstrom Maximum stress component: 1.1054876539908515e-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 = [[3.41389771e-48 0.00000000e+00 9.72222228e-02] [4.05500207e-36 0.00000000e+00 2.08333334e-01] [0.00000000e+00 2.02577649e-36 3.19444445e-01] [7.73248564e-36 0.00000000e+00 4.30555556e-01] [8.79434528e-37 3.13158468e-36 5.41666667e-01] [0.00000000e+00 8.40123364e-36 6.52777778e-01] [0.00000000e+00 0.00000000e+00 7.63888889e-01] [6.53278731e-36 0.00000000e+00 9.86111112e-01] [3.33333333e-01 6.66666667e-01 8.75000001e-01] [3.33333333e-01 6.66666667e-01 4.16666672e-02] [3.33333333e-01 6.66666667e-01 2.63888889e-01] [3.33333333e-01 6.66666667e-01 4.86111112e-01] [3.33333333e-01 6.66666667e-01 7.08333334e-01] [6.66666667e-01 3.33333333e-01 5.97222223e-01] [6.66666667e-01 3.33333333e-01 8.19444445e-01] [6.66666667e-01 3.33333333e-01 3.75000001e-01] [6.66666667e-01 3.33333333e-01 1.52777778e-01] [6.66666667e-01 3.33333333e-01 9.30555556e-01] [0.00000000e+00 7.84096249e-37 9.44444445e-01] [0.00000000e+00 1.18472666e-35 7.22222223e-01] [0.00000000e+00 1.39432495e-36 6.11111112e-01] [1.44720497e-36 0.00000000e+00 5.00000001e-01] [0.00000000e+00 4.48221040e-36 3.88888889e-01] [0.00000000e+00 9.38426757e-37 2.77777778e-01] [0.00000000e+00 1.30253405e-37 1.66666667e-01] [7.29982129e-36 0.00000000e+00 5.55555561e-02] [3.33333333e-01 6.66666667e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 4.44444445e-01] [3.33333333e-01 6.66666667e-01 5.47880630e-10] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 8.33333334e-01] [6.66666667e-01 3.33333333e-01 1.11111112e-01] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [6.66666667e-01 3.33333333e-01 5.55555556e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [6.66666667e-01 3.33333333e-01 8.88888889e-01]] cellpar = Cell([[3.0827644885309238, -1.3578398902994207e-18, 9.127938262779053e-33], [-1.5413822442654619, 2.6697523609523226, 1.8255876528290182e-32], [1.341647346538848e-31, 3.873002341434803e-31, 45.307199964491694]]) forces = [[-2.75587059e-41 -7.95551325e-41 -9.30652755e-09] [ 8.10624128e-31 7.03441029e-41 8.22900187e-09] [-1.51523710e-41 -4.37411280e-41 -5.11692960e-09] [-3.24249651e-30 2.80808435e-30 1.96965422e-09] [-3.24249651e-30 2.80808435e-30 -1.57218299e-09] [ 8.10624128e-31 -5.36909394e-42 -6.28087915e-10] [ 3.24249651e-30 -2.80808435e-30 1.63731595e-09] [ 8.10624128e-31 6.56040212e-41 7.67449709e-09] [ 3.24249651e-30 -2.80808435e-30 -5.99193067e-09] [-3.24249651e-30 2.80808435e-30 -1.24299948e-09] [-2.43187238e-30 2.80808435e-30 2.75302325e-09] [-3.24249651e-30 2.80808435e-30 7.50833923e-09] [ 2.36590475e-41 6.82977884e-41 7.98961963e-09] [-2.47709422e-41 -7.15075519e-41 -8.36510455e-09] [ 3.24249651e-30 -2.80808435e-30 -6.05668449e-09] [-1.62124826e-30 1.40404218e-30 -5.48215057e-09] [ 6.72457820e-43 1.94121855e-42 2.27087849e-10] [ 1.26220076e-41 3.64365980e-41 4.26243024e-09] [-3.24249651e-30 2.80808435e-30 6.93868007e-09] [ 3.24249651e-30 -2.80808435e-30 5.93964700e-09] [-1.74464103e-41 -5.03634493e-41 -5.89162275e-09] [ 1.02916588e-41 2.97094603e-41 3.47547546e-09] [ 1.62124826e-30 -1.40404218e-30 -1.02412057e-09] [ 8.10624128e-31 -2.72832022e-41 -3.19164661e-09] [ 1.90859357e-41 5.50963514e-41 6.44528764e-09] [-2.43187239e-30 2.80808435e-30 -8.14783729e-09] [ 8.10624128e-31 4.49697265e-41 5.26065369e-09] [-2.43187238e-30 2.80808435e-30 7.95858712e-09] [ 3.24249651e-30 -2.80808435e-30 3.24555027e-09] [-1.62124826e-30 5.29804057e-41 6.19775975e-09] [ 1.62124826e-30 -1.40404218e-30 -6.64487088e-09] [-1.29748787e-41 -3.74552491e-41 -4.38159420e-09] [-1.71482891e-41 -4.95028475e-41 -5.79094772e-09] [-2.09158779e-41 -6.03789397e-41 -7.06325598e-09] [-6.02134877e-42 -1.73821369e-41 -2.03339912e-09] [-2.43187239e-30 2.80808435e-30 2.19282592e-10]] stress = [-1.10548765e-11 -1.10548765e-11 -2.57167879e-12 1.35498287e-39 4.69379835e-40 2.28838896e-27] energy per atom = -6.432499999995339 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0