element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:03:43 11.207699 7.793560 BFGS: 1 16:03:43 10.048766 7.659855 BFGS: 2 16:03:44 8.909441 7.532182 BFGS: 3 16:03:44 7.788791 7.410928 BFGS: 4 16:03:45 6.685819 7.296544 BFGS: 5 16:03:45 5.599458 7.189555 BFGS: 6 16:03:45 4.528553 7.090565 BFGS: 7 16:03:45 3.471854 7.000271 BFGS: 8 16:03:46 2.427997 6.919470 BFGS: 9 16:03:46 1.395493 6.849070 BFGS: 10 16:03:46 0.372705 6.790098 BFGS: 11 16:03:47 -0.642165 6.743714 BFGS: 12 16:03:47 -1.651103 6.711216 BFGS: 13 16:03:47 -2.656297 6.694048 BFGS: 14 16:03:48 -3.660164 6.693811 BFGS: 15 16:03:48 -4.665374 6.712262 BFGS: 16 16:03:49 -5.674872 6.751319 BFGS: 17 16:03:49 -6.691903 6.813054 BFGS: 18 16:03:50 -7.720033 6.899689 BFGS: 19 16:03:50 -8.763173 7.013577 BFGS: 20 16:03:51 -9.825592 7.157182 BFGS: 21 16:03:52 -10.911940 7.333038 BFGS: 22 16:03:52 -12.027245 7.543712 BFGS: 23 16:03:53 -13.176921 7.791733 BFGS: 24 16:03:53 -14.366753 8.079518 BFGS: 25 16:03:54 -15.602875 8.409267 BFGS: 26 16:03:54 -16.891726 8.782844 BFGS: 27 16:03:55 -18.239990 9.201625 BFGS: 28 16:03:55 -19.654510 9.666317 BFGS: 29 16:03:56 -21.142174 10.176750 BFGS: 30 16:03:56 -22.709760 10.731635 BFGS: 31 16:03:57 -24.363755 11.328284 BFGS: 32 16:03:57 -26.110118 11.962310 BFGS: 33 16:03:58 -27.954000 12.627286 BFGS: 34 16:03:58 -29.899414 13.314392 BFGS: 35 16:03:59 -31.948850 14.012051 BFGS: 36 16:04:00 -34.102828 14.705558 BFGS: 37 16:04:00 -36.359408 15.376745 BFGS: 38 16:04:01 -38.713646 16.003687 BFGS: 39 16:04:02 -41.157013 16.560484 BFGS: 40 16:04:02 -43.676792 17.017169 BFGS: 41 16:04:02 -46.255466 17.339769 BFGS: 42 16:04:03 -48.870138 17.490578 BFGS: 43 16:04:04 -51.492009 17.428692 BFGS: 44 16:04:04 -54.085951 17.110862 BFGS: 45 16:04:05 -56.610250 16.492703 BFGS: 46 16:04:05 -59.016547 15.530324 BFGS: 47 16:04:06 -61.250061 14.182379 BFGS: 48 16:04:07 -63.250154 12.412566 BFGS: 49 16:04:07 -64.951301 10.192547 BFGS: 50 16:04:07 -66.284528 7.505226 BFGS: 51 16:04:08 -67.179357 4.348285 BFGS: 52 16:04:08 -67.566301 0.737831 BFGS: 53 16:04:08 -67.576845 0.052800 BFGS: 54 16:04:08 -67.576898 0.000534 BFGS: 55 16:04:08 -67.576898 0.000000 BFGS: 56 16:04:09 -67.576898 0.000000 Minimization converged after 56 steps. Maximum force component: 5.531735804914513e-30 eV/Angstrom Maximum stress component: 2.792157140421985e-13 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'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.609846570723096, 2.6031084631644083e-34, -5.600029541120945e-33], [2.2720981613974447e-33, 5.609846570723096, -6.0928791488311626e-18], [5.199754149131246e-33, -6.092879148831186e-18, 5.609846570723096]]) forces = [[ 1.65952074e-30 1.65952074e-30 4.14880185e-31] [-4.42538864e-30 2.99635689e-31 2.21269432e-30] [-2.58147671e-30 1.10634716e-30 -3.68782387e-30] [ 3.68782387e-31 3.68782387e-31 -2.39708552e-30] [-4.37929085e-30 -1.65952074e-30 5.99271379e-31] [ 3.13465029e-30 4.51758424e-30 -5.53173580e-30] [ 2.21269432e-30 -2.39708552e-30 1.47512955e-30] [ 1.75171634e-30 4.60977984e-31 1.38293395e-30] [-4.79417103e-30 -1.65952074e-30 -2.76586790e-31] [-1.95915643e-31 7.37564774e-31 1.84391193e-30] [-2.21269432e-30 -1.10634716e-30 1.65952074e-30] [ 2.58147671e-30 -1.47512955e-30 3.86069061e-30] [ 1.06024936e-30 3.68782387e-31 1.84391193e-31] [-6.91466976e-31 4.60977984e-30 -4.01050846e-30] [-2.76586790e-31 -1.01415156e-30 -2.02830313e-30] [ 1.65952074e-30 1.84391193e-31 3.68782387e-31]] stress = [ 2.79215714e-13 2.79215714e-13 2.79215714e-13 -6.64918046e-30 -6.83426796e-62 1.58186111e-62] energy per atom = -4.22355614502708 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0