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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 ==== 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 12:47:43 -228.113512 0.249044 BFGS: 1 12:47:43 -228.120471 0.187429 BFGS: 2 12:47:43 -228.122542 0.178500 BFGS: 3 12:47:43 -228.126173 0.165090 BFGS: 4 12:47:43 -228.130095 0.149079 BFGS: 5 12:47:43 -228.138237 0.163128 BFGS: 6 12:47:43 -228.146345 0.153604 BFGS: 7 12:47:43 -228.151341 0.096580 BFGS: 8 12:47:43 -228.152718 0.051910 BFGS: 9 12:47:43 -228.153023 0.024953 BFGS: 10 12:47:43 -228.153128 0.014452 BFGS: 11 12:47:43 -228.153170 0.012980 BFGS: 12 12:47:43 -228.153186 0.011978 BFGS: 13 12:47:43 -228.153199 0.011044 BFGS: 14 12:47:43 -228.153214 0.010188 BFGS: 15 12:47:43 -228.153231 0.010185 BFGS: 16 12:47:43 -228.153255 0.012087 BFGS: 17 12:47:43 -228.153288 0.011325 BFGS: 18 12:47:43 -228.153327 0.012507 BFGS: 19 12:47:43 -228.153362 0.012372 BFGS: 20 12:47:43 -228.153385 0.009062 BFGS: 21 12:47:43 -228.153396 0.005444 BFGS: 22 12:47:43 -228.153402 0.004542 BFGS: 23 12:47:43 -228.153405 0.002602 BFGS: 24 12:47:43 -228.153406 0.001647 BFGS: 25 12:47:43 -228.153406 0.001546 BFGS: 26 12:47:43 -228.153407 0.000974 BFGS: 27 12:47:43 -228.153407 0.000348 BFGS: 28 12:47:43 -228.153407 0.000218 BFGS: 29 12:47:43 -228.153407 0.000157 BFGS: 30 12:47:43 -228.153407 0.000166 BFGS: 31 12:47:43 -228.153407 0.000177 BFGS: 32 12:47:43 -228.153407 0.000200 BFGS: 33 12:47:43 -228.153407 0.000153 BFGS: 34 12:47:43 -228.153407 0.000066 BFGS: 35 12:47:43 -228.153407 0.000016 BFGS: 36 12:47:43 -228.153407 0.000009 BFGS: 37 12:47:43 -228.153407 0.000007 BFGS: 38 12:47:43 -228.153407 0.000008 BFGS: 39 12:47:43 -228.153407 0.000007 BFGS: 40 12:47:43 -228.153407 0.000004 BFGS: 41 12:47:43 -228.153407 0.000001 BFGS: 42 12:47:43 -228.153407 0.000001 BFGS: 43 12:47:44 -228.153407 0.000002 BFGS: 44 12:47:44 -228.153407 0.000003 BFGS: 45 12:47:44 -228.153407 0.000004 BFGS: 46 12:47:44 -228.153407 0.000004 BFGS: 47 12:47:44 -228.153407 0.000003 BFGS: 48 12:47:44 -228.153407 0.000002 BFGS: 49 12:47:44 -228.153407 0.000001 BFGS: 50 12:47:44 -228.153407 0.000001 BFGS: 51 12:47:44 -228.153407 0.000001 BFGS: 52 12:47:44 -228.153407 0.000000 BFGS: 53 12:47:44 -228.153407 0.000000 BFGS: 54 12:47:44 -228.153407 0.000000 BFGS: 55 12:47:44 -228.153407 0.000000 BFGS: 56 12:47:44 -228.153407 0.000000 BFGS: 57 12:47:44 -228.153407 0.000000 BFGS: 58 12:47:45 -228.153407 0.000000 BFGS: 59 12:47:45 -228.153407 0.000000 BFGS: 60 12:47:45 -228.153407 0.000000 BFGS: 61 12:47:46 -228.153407 0.000000 BFGS: 62 12:47:46 -228.153407 0.000000 BFGS: 63 12:47:47 -228.153407 0.000000 BFGS: 64 12:47:47 -228.153407 0.000000 BFGS: 65 12:47:47 -228.153407 0.000000 BFGS: 66 12:47:47 -228.153407 0.000000 BFGS: 67 12:47:47 -228.153407 0.000000 BFGS: 68 12:47:47 -228.153407 0.000000 BFGS: 69 12:47:48 -228.153407 0.000000 BFGS: 70 12:47:48 -228.153407 0.000000 Minimization converged after 70 steps. Maximum force component: 9.770586583978616e-09 eV/Angstrom Maximum stress component: 9.624515881164486e-12 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 0.00000000e+00 9.72222228e-02] [0.00000000e+00 1.56257484e-35 2.08333334e-01] [5.01434149e-36 0.00000000e+00 3.19444445e-01] [0.00000000e+00 2.36672605e-36 4.30555556e-01] [2.31226482e-36 0.00000000e+00 5.41666667e-01] [1.37856062e-35 0.00000000e+00 6.52777778e-01] [1.43954771e-37 0.00000000e+00 7.63888889e-01] [7.77946141e-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] [1.59899589e-37 0.00000000e+00 9.44444445e-01] [3.79907245e-37 0.00000000e+00 7.22222223e-01] [0.00000000e+00 0.00000000e+00 6.11111112e-01] [4.53900946e-37 0.00000000e+00 5.00000001e-01] [0.00000000e+00 1.89659049e-36 3.88888889e-01] [2.50709589e-37 0.00000000e+00 2.77777778e-01] [0.00000000e+00 0.00000000e+00 1.66666667e-01] [9.16994290e-37 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 5.41522827e-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([[3.0846778118451783, -3.4177378275509184e-19, -3.4639718571047073e-44], [-1.5423389059225892, 2.67140934754812, -1.7625295977543613e-41], [-5.09141974683039e-43, -5.830711413746049e-43, 45.33531995950786]]) forces = [[ 1.09729362e-52 1.25662443e-52 -9.77058658e-09] [-9.36221718e-53 -1.07216433e-52 8.33636063e-09] [ 6.00160386e-53 6.87305739e-53 -5.34398350e-09] [-3.16691692e-53 -3.62676415e-53 2.81990484e-09] [ 2.34878705e-53 2.68983901e-53 -2.09142081e-09] [-1.17067774e-53 -1.34066418e-53 1.04240178e-09] [ 4.23363070e-54 4.84836844e-54 -3.76973441e-10] [-8.44111391e-53 -9.66679270e-53 7.51618643e-09] [ 4.77511664e-53 5.46848001e-53 -4.25188752e-09] [ 7.03511235e-54 8.05663487e-54 -6.26424623e-10] [-1.97435668e-53 -2.26104006e-53 1.75801832e-09] [-8.66331838e-53 -9.92126202e-53 7.71404304e-09] [-8.43812079e-53 -9.66336497e-53 7.51352128e-09] [ 1.02703667e-52 1.17616593e-52 -9.14500052e-09] [ 4.15623843e-53 4.75973856e-53 -3.70082234e-09] [ 5.62725102e-53 6.44434723e-53 -5.01065003e-09] [-3.05706183e-54 -3.50095773e-54 2.72208703e-10] [-2.30522319e-53 -2.63994953e-53 2.05263043e-09] [-5.98925382e-53 -6.85891409e-53 5.33298671e-09] [-5.80841655e-53 -6.65181862e-53 5.17196452e-09] [ 4.95105032e-53 5.66995986e-53 -4.40854342e-09] [-5.84543517e-53 -6.69421247e-53 5.20492686e-09] [ 1.34624621e-53 1.54172579e-53 -1.19873249e-09] [ 2.65356512e-53 3.03887190e-53 -2.36280310e-09] [-6.79308573e-53 -7.77946516e-53 6.04873946e-09] [ 8.58438995e-53 9.83087291e-53 -7.64376312e-09] [-7.31916506e-53 -8.38193301e-53 6.51717411e-09] [-7.11854984e-53 -8.15218777e-53 6.33854113e-09] [-6.97792179e-53 -7.99114005e-53 6.21332227e-09] [-3.24450897e-30 2.80982719e-30 5.60959735e-09] [ 4.58316614e-53 5.24865763e-53 -4.08096982e-09] [ 6.60872929e-53 7.56833953e-53 -5.88458371e-09] [ 7.05336383e-53 8.07753653e-53 -6.28049782e-09] [ 9.49201638e-53 1.08702898e-52 -8.45193720e-09] [ 3.78829251e-53 4.33836561e-53 -3.37319375e-09] [ 1.63938857e-53 1.87743343e-53 -1.45975404e-09]] stress = [-9.62451588e-12 -9.62451588e-12 -2.89839829e-12 1.02631125e-51 3.62057771e-52 -1.42498397e-27] energy per atom = -6.337594632028321 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0