element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:58:10 -109.024821 4.3136 BFGS: 1 16:58:10 -109.818429 0.9293 BFGS: 2 16:58:10 -109.872567 1.1453 BFGS: 3 16:58:10 -109.891133 1.1108 BFGS: 4 16:58:10 -109.943033 0.8011 BFGS: 5 16:58:10 -109.988839 0.7700 BFGS: 6 16:58:10 -110.036136 0.6610 BFGS: 7 16:58:10 -110.075576 0.5310 BFGS: 8 16:58:10 -110.106742 0.4361 BFGS: 9 16:58:10 -110.128085 0.3062 BFGS: 10 16:58:10 -110.138094 0.1189 BFGS: 11 16:58:10 -110.139047 0.0742 BFGS: 12 16:58:10 -110.139574 0.0652 BFGS: 13 16:58:10 -110.140244 0.0569 BFGS: 14 16:58:10 -110.140617 0.0559 BFGS: 15 16:58:10 -110.140856 0.0312 BFGS: 16 16:58:10 -110.141020 0.0308 BFGS: 17 16:58:10 -110.141226 0.0364 BFGS: 18 16:58:10 -110.141456 0.0409 BFGS: 19 16:58:10 -110.141611 0.0262 BFGS: 20 16:58:10 -110.141652 0.0072 BFGS: 21 16:58:10 -110.141656 0.0005 BFGS: 22 16:58:10 -110.141656 0.0002 BFGS: 23 16:58:10 -110.141656 0.0001 BFGS: 24 16:58:10 -110.141656 0.0001 BFGS: 25 16:58:10 -110.141656 0.0001 BFGS: 26 16:58:10 -110.141656 0.0001 BFGS: 27 16:58:11 -110.141656 0.0001 BFGS: 28 16:58:11 -110.141656 0.0000 BFGS: 29 16:58:11 -110.141656 0.0000 BFGS: 30 16:58:11 -110.141656 0.0000 BFGS: 31 16:58:11 -110.141656 0.0000 BFGS: 32 16:58:11 -110.141656 0.0000 Minimization converged after 32 steps. Maximum force component: 8.194865564891027e-09 eV/Angstrom Maximum stress component: 1.4779076464276342e-09 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 = [[0.80256879 0.25 0.06612721] [0.69743121 0.75 0.56612721] [0.19743121 0.75 0.93387279] [0.30256879 0.25 0.43387279] [0.19619856 0.25 0.69855861] [0.30380144 0.75 0.19855861] [0.80380144 0.75 0.30144139] [0.69619856 0.25 0.80144139] [0.52005485 0.25 0.90983528] [0.97994515 0.75 0.40983528] [0.47994515 0.75 0.09016472] [0.02005485 0.25 0.59016472] [0.46470466 0.25 0.56704013] [0.03529534 0.75 0.06704013] [0.53529534 0.75 0.43295987] [0.96470466 0.25 0.93295987]] cellpar = Cell([[9.309769220039225, -7.259346475311005e-36, 0.0], [-3.887023481253089e-36, 2.56183602789832, 0.0], [0.0, 0.0, 4.177579449891135]]) forces = [[ 6.65576519e-10 -5.05233072e-31 4.96378746e-09] [-6.65576519e-10 5.18987146e-46 4.96378746e-09] [-6.65576519e-10 5.05233072e-31 -4.96378746e-09] [ 6.65576519e-10 -5.18987146e-46 -4.96378746e-09] [ 8.19486556e-09 -1.01046614e-30 3.59661230e-09] [-8.19486556e-09 -1.01046614e-30 3.59661230e-09] [-8.19486556e-09 1.01046614e-30 -3.59661230e-09] [ 8.19486556e-09 -7.57849608e-31 -3.59661230e-09] [-5.92619550e-09 5.05233072e-31 -2.54214991e-09] [ 5.92619550e-09 5.05233072e-31 -2.54214991e-09] [ 5.92619550e-09 5.05233072e-31 2.54214991e-09] [-5.92619550e-09 5.05233072e-31 2.54214991e-09] [-7.09727255e-09 -5.05233072e-31 -5.71178204e-09] [ 7.09727255e-09 2.52616536e-31 -5.71178204e-09] [ 7.09727255e-09 -5.05233072e-31 5.71178204e-09] [-7.09727255e-09 2.52616536e-31 5.71178204e-09]] stress = [4.76905518e-10 1.47790765e-09 3.86622936e-10 0.00000000e+00 0.00000000e+00 5.53799268e-46] energy per atom = -6.883853522837293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0