element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 12:39:56 -205.140508 0.249419 BFGS: 1 12:39:57 -205.145126 0.214728 BFGS: 2 12:39:57 -205.149095 0.177915 BFGS: 3 12:39:57 -205.152392 0.173051 BFGS: 4 12:39:57 -205.161602 0.219712 BFGS: 5 12:39:57 -205.170168 0.233881 BFGS: 6 12:39:57 -205.176956 0.145275 BFGS: 7 12:39:58 -205.180245 0.088203 BFGS: 8 12:39:58 -205.182046 0.077176 BFGS: 9 12:39:58 -205.182796 0.036352 BFGS: 10 12:39:58 -205.182984 0.017922 BFGS: 11 12:39:58 -205.183014 0.008830 BFGS: 12 12:39:58 -205.183026 0.009348 BFGS: 13 12:39:59 -205.183042 0.007462 BFGS: 14 12:39:59 -205.183054 0.007741 BFGS: 15 12:39:59 -205.183061 0.008195 BFGS: 16 12:39:59 -205.183067 0.008422 BFGS: 17 12:39:59 -205.183076 0.008304 BFGS: 18 12:39:59 -205.183090 0.008822 BFGS: 19 12:40:00 -205.183110 0.009343 BFGS: 20 12:40:00 -205.183137 0.009400 BFGS: 21 12:40:00 -205.183168 0.009681 BFGS: 22 12:40:00 -205.183191 0.007397 BFGS: 23 12:40:00 -205.183201 0.003189 BFGS: 24 12:40:00 -205.183203 0.001251 BFGS: 25 12:40:01 -205.183203 0.000496 BFGS: 26 12:40:01 -205.183203 0.000363 BFGS: 27 12:40:01 -205.183204 0.000544 BFGS: 28 12:40:01 -205.183204 0.000653 BFGS: 29 12:40:01 -205.183204 0.000591 BFGS: 30 12:40:01 -205.183204 0.000318 BFGS: 31 12:40:01 -205.183204 0.000065 BFGS: 32 12:40:02 -205.183204 0.000013 BFGS: 33 12:40:02 -205.183204 0.000006 BFGS: 34 12:40:02 -205.183204 0.000005 BFGS: 35 12:40:02 -205.183204 0.000003 BFGS: 36 12:40:02 -205.183204 0.000002 BFGS: 37 12:40:02 -205.183204 0.000001 BFGS: 38 12:40:02 -205.183204 0.000000 BFGS: 39 12:40:03 -205.183204 0.000000 BFGS: 40 12:40:03 -205.183204 0.000000 BFGS: 41 12:40:03 -205.183204 0.000000 BFGS: 42 12:40:03 -205.183204 0.000000 BFGS: 43 12:40:03 -205.183204 0.000000 BFGS: 44 12:40:03 -205.183204 0.000000 BFGS: 45 12:40:03 -205.183204 0.000000 BFGS: 46 12:40:03 -205.183204 0.000000 BFGS: 47 12:40:03 -205.183204 0.000000 BFGS: 48 12:40:03 -205.183204 0.000000 BFGS: 49 12:40:04 -205.183204 0.000000 BFGS: 50 12:40:04 -205.183204 0.000000 BFGS: 51 12:40:04 -205.183204 0.000000 BFGS: 52 12:40:04 -205.183204 0.000000 BFGS: 53 12:40:04 -205.183204 0.000000 BFGS: 54 12:40:04 -205.183204 0.000000 BFGS: 55 12:40:04 -205.183204 0.000000 BFGS: 56 12:40:04 -205.183204 0.000000 BFGS: 57 12:40:04 -205.183204 0.000000 BFGS: 58 12:40:04 -205.183204 0.000000 BFGS: 59 12:40:05 -205.183204 0.000000 BFGS: 60 12:40:05 -205.183204 0.000000 BFGS: 61 12:40:05 -205.183204 0.000000 BFGS: 62 12:40:05 -205.183204 0.000000 BFGS: 63 12:40:05 -205.183204 0.000000 BFGS: 64 12:40:05 -205.183204 0.000000 BFGS: 65 12:40:05 -205.183204 0.000000 BFGS: 66 12:40:05 -205.183204 0.000000 BFGS: 67 12:40:05 -205.183204 0.000000 Minimization converged after 67 steps. Maximum force component: 9.477546747405086e-09 eV/Angstrom Maximum stress component: 1.7945856295029603e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 7.66453442e-35 1.71872501e-01] [9.90726979e-36 0.00000000e+00 6.71872501e-01] [0.00000000e+00 0.00000000e+00 2.96872501e-01] [0.00000000e+00 0.00000000e+00 7.96872501e-01] [0.00000000e+00 0.00000000e+00 4.21872501e-01] [0.00000000e+00 0.00000000e+00 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725012e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [5.96540801e-36 0.00000000e+00 1.24997501e-01] [0.00000000e+00 4.48634197e-36 6.24997501e-01] [0.00000000e+00 0.00000000e+00 2.49997501e-01] [2.06113375e-36 0.00000000e+00 7.49997501e-01] [1.08707215e-36 7.17638608e-37 3.74997501e-01] [1.80493455e-36 0.00000000e+00 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975013e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.0829872179387228, -1.587898263751852e-19, -2.9713066789235117e-24], [-1.5414936089693614, 2.6699452502776397, -5.942613357791895e-24], [-3.882974369110501e-23, -1.1209181486311213e-22, 40.275976359568055]]) forces = [[ 7.47910987e-33 2.15903305e-32 -7.75767295e-09] [ 7.47910987e-33 2.15903305e-32 -7.75767295e-09] [-2.09216424e-31 -3.69931858e-31 6.78955003e-09] [-6.54575038e-33 -1.88959537e-32 6.78955003e-09] [ 1.66295403e-33 4.80053479e-33 -1.72489156e-09] [ 1.66295403e-33 4.80053479e-33 -1.72489156e-09] [-1.92988940e-30 5.13511513e-31 4.68627559e-09] [ 1.21150604e-30 -2.11925777e-30 4.68627559e-09] [ 2.61137944e-33 7.53840311e-33 -2.70864153e-09] [ 2.61137944e-33 7.53840311e-33 -2.70864153e-09] [-6.10185169e-33 -1.76145286e-32 6.32911812e-09] [-6.10185169e-33 -1.76145286e-32 6.32911812e-09] [ 7.54149242e-33 2.17704134e-32 -7.82237897e-09] [ 7.54149242e-33 2.17704134e-32 -7.82237897e-09] [-1.82753501e-30 3.40935331e-31 3.62926089e-09] [ 4.01842407e-31 -7.12172382e-31 3.62926089e-09] [-1.40955749e-30 3.77412805e-31 -9.47754675e-09] [-3.96204122e-31 7.28448709e-31 -9.47754675e-09] [-8.68698618e-33 -2.50771691e-32 9.01053721e-09] [-8.68698618e-33 -2.50771691e-32 9.01053721e-09] [ 2.07668218e-31 3.65462572e-31 -5.18368015e-09] [ 4.10338892e-31 1.44266674e-32 -5.18368015e-09] [-4.08892122e-31 6.91821607e-31 3.68302433e-09] [ 1.82048529e-30 -3.61286106e-31 3.68302433e-09] [-6.42576871e-34 -1.85495965e-33 6.66509958e-10] [-6.42576871e-34 -1.85495965e-33 6.66509958e-10] [-2.15495885e-33 -6.22083037e-33 2.23522134e-09] [-2.15495885e-33 -6.22083037e-33 2.23522134e-09] [ 4.10705724e-31 -6.86586189e-31 -5.56417490e-09] [-8.05318320e-31 1.54856199e-32 -5.56417490e-09] [-3.09423420e-33 -8.93228475e-33 3.20948046e-09] [-3.09423420e-33 -8.93228475e-33 3.20948046e-09]] stress = [ 5.18103185e-12 5.18103185e-12 -1.79458563e-11 -1.91692644e-30 -6.64042797e-31 1.54116711e-27] energy per atom = -6.411975118437836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0