element(s): ['Si', 'Ti'] AFLOW prototype label: AB3_tP32_86_g_3g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2991', '0.51138449', '0.54576926', '0.7899322', '0.036132919', '0.66811534', '0.14490656', '0.71630691', '0.60429086', '0.77971608', '0.53189166', '0.57101657', '0.0335584', '0.23325734'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.29576926 0.5399322 0.28613292] [0.41811534 0.89490656 0.96630691] [0.35429086 0.52971608 0.78189166] [0.32101657 0.7835584 0.48325734]] spacegroup = 86 cell = [[10.2991, 0, 0], [0, 10.2991, 0], [0, 0, 5.2668]] ========================================= Step Time Energy fmax BFGS: 0 12:42:57 -362.889368 14.311972 BFGS: 1 12:42:57 -367.333848 3.759458 BFGS: 2 12:42:57 -368.474905 3.726459 BFGS: 3 12:42:57 -369.478396 2.368954 BFGS: 4 12:42:58 -369.835579 1.939552 BFGS: 5 12:42:58 -370.067952 1.580820 BFGS: 6 12:42:58 -370.237762 1.248045 BFGS: 7 12:42:58 -370.363964 0.998604 BFGS: 8 12:42:59 -370.464134 1.138631 BFGS: 9 12:42:59 -370.549583 1.228944 BFGS: 10 12:42:59 -370.626498 1.271191 BFGS: 11 12:42:59 -370.697666 1.258299 BFGS: 12 12:43:00 -370.752879 1.185476 BFGS: 13 12:43:00 -370.798275 1.065704 BFGS: 14 12:43:00 -370.836520 0.906696 BFGS: 15 12:43:00 -370.868491 0.711309 BFGS: 16 12:43:01 -370.894510 0.482520 BFGS: 17 12:43:01 -370.914263 0.241367 BFGS: 18 12:43:01 -370.925039 0.145840 BFGS: 19 12:43:01 -370.929798 0.100767 BFGS: 20 12:43:02 -370.931547 0.035480 BFGS: 21 12:43:02 -370.931767 0.011999 BFGS: 22 12:43:02 -370.931815 0.009991 BFGS: 23 12:43:03 -370.931828 0.006594 BFGS: 24 12:43:03 -370.931835 0.002267 BFGS: 25 12:43:03 -370.931837 0.000936 BFGS: 26 12:43:03 -370.931838 0.000532 BFGS: 27 12:43:04 -370.931838 0.000163 BFGS: 28 12:43:04 -370.931838 0.000069 BFGS: 29 12:43:04 -370.931838 0.000024 BFGS: 30 12:43:04 -370.931838 0.000008 BFGS: 31 12:43:05 -370.931838 0.000001 BFGS: 32 12:43:05 -370.931838 0.000000 BFGS: 33 12:43:05 -370.931838 0.000000 BFGS: 34 12:43:05 -370.931838 0.000000 BFGS: 35 12:43:06 -370.931838 0.000000 Minimization converged after 35 steps. Maximum force component: 4.670725995396417e-09 eV/Angstrom Maximum stress component: 1.1863864263214724e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.29631397 0.5422948 0.28024275] [0.70368603 0.4577052 0.28024275] [0.9577052 0.79631397 0.78024275] [0.0422948 0.20368603 0.78024275] [0.20368603 0.9577052 0.21975725] [0.79631397 0.0422948 0.21975725] [0.5422948 0.70368603 0.71975725] [0.4577052 0.29631397 0.71975725] [0.41887849 0.88703298 0.98865594] [0.58112151 0.11296702 0.98865594] [0.61296702 0.91887849 0.48865594] [0.38703298 0.08112151 0.48865594] [0.08112151 0.61296702 0.51134406] [0.91887849 0.38703298 0.51134406] [0.88703298 0.58112151 0.01134406] [0.11296702 0.41887849 0.01134406] [0.36082665 0.52976495 0.77678485] [0.63917335 0.47023505 0.77678485] [0.97023505 0.86082665 0.27678485] [0.02976495 0.13917335 0.27678485] [0.13917335 0.97023505 0.72321515] [0.86082665 0.02976495 0.72321515] [0.52976495 0.63917335 0.22321515] [0.47023505 0.36082665 0.22321515] [0.32268706 0.78045477 0.4945642 ] [0.67731294 0.21954523 0.4945642 ] [0.71954523 0.82268706 0.9945642 ] [0.28045477 0.17731294 0.9945642 ] [0.17731294 0.71954523 0.0054358 ] [0.82268706 0.28045477 0.0054358 ] [0.78045477 0.67731294 0.5054358 ] [0.21954523 0.32268706 0.5054358 ]] cellpar = Cell([[10.489268588312923, 4.940514018288492e-19, -5.234526572524182e-36], [-4.940514018288494e-19, 10.489268588312923, 8.781869880365466e-20], [7.43698465592222e-37, 4.3942531054194634e-20, 5.186164970537775]]) forces = [[ 3.14342895e-10 -8.51403676e-10 -5.57147174e-10] [-3.14342895e-10 8.51403676e-10 -5.57147174e-10] [ 8.51403676e-10 3.14342895e-10 -5.57147174e-10] [-8.51403676e-10 -3.14342895e-10 -5.57147174e-10] [-3.14342895e-10 8.51403676e-10 5.57147174e-10] [ 3.14342895e-10 -8.51403676e-10 5.57147174e-10] [-8.51403676e-10 -3.14342895e-10 5.57147174e-10] [ 8.51403676e-10 3.14342895e-10 5.57147174e-10] [ 1.38434006e-09 5.52303492e-10 -1.50855052e-09] [-1.38434006e-09 -5.52303492e-10 -1.50855052e-09] [-5.52303492e-10 1.38434006e-09 -1.50855052e-09] [ 5.52303492e-10 -1.38434006e-09 -1.50855052e-09] [-1.38434006e-09 -5.52303492e-10 1.50855052e-09] [ 1.38434006e-09 5.52303492e-10 1.50855052e-09] [ 5.52303492e-10 -1.38434006e-09 1.50855052e-09] [-5.52303492e-10 1.38434006e-09 1.50855052e-09] [ 4.67072600e-09 8.84468909e-10 -2.16663571e-10] [-4.67072600e-09 -8.84468909e-10 -2.16663571e-10] [-8.84468909e-10 4.67072600e-09 -2.16663571e-10] [ 8.84468909e-10 -4.67072600e-09 -2.16663571e-10] [-4.67072600e-09 -8.84468909e-10 2.16663571e-10] [ 4.67072600e-09 8.84468909e-10 2.16663571e-10] [ 8.84468909e-10 -4.67072600e-09 2.16663571e-10] [-8.84468909e-10 4.67072600e-09 2.16663571e-10] [-1.76654618e-09 -8.14245179e-10 2.78277946e-10] [ 1.76654618e-09 8.14245179e-10 2.78277946e-10] [ 8.14245179e-10 -1.76654618e-09 2.78277946e-10] [-8.14245179e-10 1.76654618e-09 2.78277946e-10] [ 1.76654618e-09 8.14245179e-10 -2.78277946e-10] [-1.76654618e-09 -8.14245179e-10 -2.78277946e-10] [-8.14245179e-10 1.76654618e-09 -2.78277946e-10] [ 8.14245179e-10 -1.76654618e-09 -2.78277946e-10]] stress = [ 7.75320571e-12 7.75320571e-12 -1.18638643e-10 5.71150463e-28 -7.25068277e-33 -1.43396984e-32] energy per atom = -11.591619924490185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0