element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 16:49:50 -114.350155 1.968721 BFGS: 1 16:49:50 -114.513391 1.926079 BFGS: 2 16:49:50 -114.795706 1.851226 BFGS: 3 16:49:50 -115.067832 1.784653 BFGS: 4 16:49:50 -115.329673 1.717330 BFGS: 5 16:49:50 -115.580938 1.647124 BFGS: 6 16:49:50 -115.821068 1.574285 BFGS: 7 16:49:50 -116.049905 1.498911 BFGS: 8 16:49:50 -116.267221 1.421070 BFGS: 9 16:49:50 -116.472741 1.340807 BFGS: 10 16:49:50 -116.666161 1.258147 BFGS: 11 16:49:50 -116.847154 1.173098 BFGS: 12 16:49:50 -117.015382 1.085657 BFGS: 13 16:49:50 -117.170495 0.995808 BFGS: 14 16:49:50 -117.312139 0.903527 BFGS: 15 16:49:50 -117.439949 0.808784 BFGS: 16 16:49:50 -117.553558 0.711541 BFGS: 17 16:49:50 -117.652591 0.611760 BFGS: 18 16:49:50 -117.736664 0.509393 BFGS: 19 16:49:50 -117.805389 0.408043 BFGS: 20 16:49:50 -117.858322 0.304579 BFGS: 21 16:49:50 -117.895075 0.198661 BFGS: 22 16:49:50 -117.915308 0.090307 BFGS: 23 16:49:50 -117.919490 0.011123 BFGS: 24 16:49:50 -117.919502 0.012566 BFGS: 25 16:49:50 -117.919539 0.015105 BFGS: 26 16:49:50 -117.919567 0.014940 BFGS: 27 16:49:50 -117.919585 0.012881 BFGS: 28 16:49:50 -117.919594 0.011040 BFGS: 29 16:49:50 -117.919610 0.008840 BFGS: 30 16:49:50 -117.919642 0.010540 BFGS: 31 16:49:51 -117.919709 0.015133 BFGS: 32 16:49:51 -117.919820 0.021824 BFGS: 33 16:49:51 -117.919934 0.020318 BFGS: 34 16:49:51 -117.919989 0.010327 BFGS: 35 16:49:51 -117.919999 0.002922 BFGS: 36 16:49:51 -117.920000 0.000713 BFGS: 37 16:49:51 -117.920000 0.000148 BFGS: 38 16:49:51 -117.920000 0.000054 BFGS: 39 16:49:51 -117.920000 0.000021 BFGS: 40 16:49:51 -117.920000 0.000009 BFGS: 41 16:49:51 -117.920000 0.000002 BFGS: 42 16:49:51 -117.920000 0.000000 BFGS: 43 16:49:51 -117.920000 0.000000 BFGS: 44 16:49:51 -117.920000 0.000000 Minimization converged after 44 steps. Maximum force component: 1.4240859429193176e-09 eV/Angstrom Maximum stress component: 1.843792730978697e-10 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 = [[0.00000000e+00 0.00000000e+00 4.68750000e-02] [6.86461999e-33 2.42143696e-32 5.46875000e-01] [0.00000000e+00 0.00000000e+00 9.53125000e-01] [0.00000000e+00 0.00000000e+00 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.351130051260374, 8.051471751752618e-18, -1.262023833355496e-17], [-1.175565025630187, 2.036138351992492, -2.5240476667114446e-17], [-8.272784913342458e-17, -2.3881472983330754e-16, 15.357517185006472]]) forces = [[-7.42906654e-27 -2.14459125e-26 1.37913184e-09] [-7.42875742e-27 -2.14459125e-26 1.37913184e-09] [ 7.42925974e-27 2.14458455e-26 -1.37913184e-09] [ 7.42900858e-27 2.14460128e-26 -1.37913184e-09] [-6.51532881e-27 -1.88083573e-26 1.20951363e-09] [-6.51559929e-27 -1.88084242e-26 1.20951363e-09] [ 6.51540609e-27 1.88084911e-26 -1.20951363e-09] [ 6.51542541e-27 1.88081900e-26 -1.20951363e-09] [ 7.67080021e-27 2.21455668e-26 -1.42408594e-09] [ 7.67118661e-27 2.21446298e-26 -1.42408594e-09] [-7.67112865e-27 -2.21449979e-26 1.42408594e-09] [-7.67180485e-27 -2.21446298e-26 1.42408594e-09] [ 7.37836604e-27 2.13021852e-26 -1.36985255e-09] [ 7.37996960e-27 2.13012817e-26 -1.36985255e-09] [-7.37834672e-27 -2.13022186e-26 1.36985255e-09] [-7.37996960e-27 -2.13012817e-26 1.36985255e-09]] stress = [ 1.11522757e-10 1.11522757e-10 1.84379273e-10 6.63485990e-24 2.29838289e-24 -1.46775622e-26] energy per atom = -7.370000000085395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0