element(s): ['Te', 'Zn'] AFLOW prototype label: AB_hP6_144_a_a Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3396', '2.4503871', '0.66127434', '0.66628107', '0.44329857', '0.33885066', '0.0057236847', '0.026701426'] model name: Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te', 'Zn'] representative atom coordinates = [[0.99499327 0.66127434 0.44329857] [0.33312698 0.33885066 0.02670143]] spacegroup = 144 cell = [[4.3396, 0, 0], [-2.1698, 3.758203842263, 0], [0, 0, 10.6337]] ========================================= Step Time Energy fmax BFGS: 0 12:10:09 -14.504585 0.467346 BFGS: 1 12:10:09 -14.513485 0.442266 BFGS: 2 12:10:09 -14.564346 0.243979 BFGS: 3 12:10:09 -14.583245 0.052210 BFGS: 4 12:10:09 -14.583397 0.042879 BFGS: 5 12:10:09 -14.583630 0.015997 BFGS: 6 12:10:09 -14.583660 0.019906 BFGS: 7 12:10:09 -14.583751 0.027304 BFGS: 8 12:10:09 -14.583891 0.032570 BFGS: 9 12:10:09 -14.584123 0.032743 BFGS: 10 12:10:09 -14.584321 0.023850 BFGS: 11 12:10:09 -14.584411 0.013276 BFGS: 12 12:10:09 -14.584434 0.007352 BFGS: 13 12:10:09 -14.584441 0.003722 BFGS: 14 12:10:09 -14.584443 0.001315 BFGS: 15 12:10:09 -14.584443 0.000255 BFGS: 16 12:10:09 -14.584443 0.000055 BFGS: 17 12:10:09 -14.584443 0.000044 BFGS: 18 12:10:09 -14.584443 0.000048 BFGS: 19 12:10:09 -14.584443 0.000054 BFGS: 20 12:10:09 -14.584443 0.000068 BFGS: 21 12:10:10 -14.584443 0.000081 BFGS: 22 12:10:10 -14.584443 0.000071 BFGS: 23 12:10:10 -14.584443 0.000047 BFGS: 24 12:10:10 -14.584443 0.000023 BFGS: 25 12:10:10 -14.584443 0.000017 BFGS: 26 12:10:10 -14.584443 0.000014 BFGS: 27 12:10:10 -14.584443 0.000012 BFGS: 28 12:10:10 -14.584443 0.000011 BFGS: 29 12:10:10 -14.584443 0.000012 BFGS: 30 12:10:10 -14.584443 0.000012 BFGS: 31 12:10:10 -14.584443 0.000007 BFGS: 32 12:10:10 -14.584443 0.000002 BFGS: 33 12:10:10 -14.584443 0.000000 BFGS: 34 12:10:10 -14.584443 0.000000 BFGS: 35 12:10:10 -14.584443 0.000000 Minimization converged after 35 steps. Maximum force component: 1.206382203205609e-09 eV/Angstrom Maximum stress component: 1.6429113948897946e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn'] basis = [[1.00000000e+00 6.66666667e-01 4.43333331e-01] [3.33333333e-01 3.33333333e-01 7.76666665e-01] [6.66666667e-01 1.52212485e-10 1.09999998e-01] [3.33333334e-01 3.33333333e-01 2.66666647e-02] [6.66666667e-01 1.40829570e-11 3.59999998e-01] [1.00000000e+00 6.66666666e-01 6.93333331e-01]] cellpar = Cell([[4.262923844617395, 4.194761106273477e-14, 5.384561510168779e-38], [-2.131461922308735, 3.6918003438370683, 1.247127498012799e-37], [1.3192170962695056e-37, -5.523185960573913e-36, 10.441988229690422]]) forces = [[-2.24591666e-12 4.47108395e-10 1.19903785e-09] [-3.86084270e-10 -2.25499218e-10 1.19903785e-09] [ 3.88330187e-10 -2.21609177e-10 1.19903785e-09] [-9.75537032e-10 -7.23084702e-10 -1.19903786e-09] [ 1.11397824e-09 -4.83297501e-10 -1.19903786e-09] [-1.38441205e-10 1.20638220e-09 -1.19903786e-09]] stress = [ 5.02983382e-12 5.02983382e-12 -1.64291139e-11 1.14044429e-46 3.84947455e-47 -6.62268803e-28] energy per atom = -2.4307405460659175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP6_144_a_a, while relaxed is AB_cF8_216_a_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.