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_2013_CdZnTe__SM_010061267051_000 ==== 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 13:09:21 -14.504585 0.467346 BFGS: 1 13:09:21 -14.513485 0.442266 BFGS: 2 13:09:21 -14.564346 0.243979 BFGS: 3 13:09:21 -14.583245 0.052210 BFGS: 4 13:09:22 -14.583397 0.042879 BFGS: 5 13:09:22 -14.583630 0.015997 BFGS: 6 13:09:22 -14.583660 0.019906 BFGS: 7 13:09:22 -14.583751 0.027304 BFGS: 8 13:09:22 -14.583891 0.032570 BFGS: 9 13:09:22 -14.584123 0.032743 BFGS: 10 13:09:23 -14.584321 0.023850 BFGS: 11 13:09:23 -14.584411 0.013276 BFGS: 12 13:09:23 -14.584434 0.007352 BFGS: 13 13:09:23 -14.584441 0.003722 BFGS: 14 13:09:23 -14.584443 0.001315 BFGS: 15 13:09:23 -14.584443 0.000255 BFGS: 16 13:09:23 -14.584443 0.000055 BFGS: 17 13:09:23 -14.584443 0.000044 BFGS: 18 13:09:24 -14.584443 0.000048 BFGS: 19 13:09:24 -14.584443 0.000054 BFGS: 20 13:09:24 -14.584443 0.000068 BFGS: 21 13:09:24 -14.584443 0.000081 BFGS: 22 13:09:24 -14.584443 0.000071 BFGS: 23 13:09:25 -14.584443 0.000047 BFGS: 24 13:09:25 -14.584443 0.000023 BFGS: 25 13:09:25 -14.584443 0.000017 BFGS: 26 13:09:25 -14.584443 0.000014 BFGS: 27 13:09:26 -14.584443 0.000012 BFGS: 28 13:09:26 -14.584443 0.000011 BFGS: 29 13:09:26 -14.584443 0.000012 BFGS: 30 13:09:27 -14.584443 0.000012 BFGS: 31 13:09:27 -14.584443 0.000007 BFGS: 32 13:09:27 -14.584443 0.000002 BFGS: 33 13:09:27 -14.584443 0.000000 BFGS: 34 13:09:27 -14.584443 0.000000 BFGS: 35 13:09:27 -14.584443 0.000000 Minimization converged after 35 steps. Maximum force component: 1.2063756370132147e-09 eV/Angstrom Maximum stress component: 1.6429016095018142e-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 1.52212146e-10 1.09999998e-01] [3.33333334e-01 3.33333333e-01 2.66666647e-02] [6.66666667e-01 1.40836232e-11 3.59999998e-01] [1.00000000e+00 6.66666666e-01 6.93333331e-01]] cellpar = Cell([[4.262923844617398, 5.06274625965898e-14, 5.38414122656302e-38], [-2.1314619223087443, 3.6918003438370675, 5.856883655691793e-38], [1.3191141304919061e-37, -5.5236771958370444e-36, 10.44198822969042]]) forces = [[-2.24161607e-12 4.47100699e-10 1.19903943e-09] [-3.86079755e-10 -2.25491646e-10 1.19903943e-09] [ 3.88321371e-10 -2.21609053e-10 1.19903943e-09] [-9.75528880e-10 -7.23085689e-10 -1.19903940e-09] [ 1.11397502e-09 -4.83289948e-10 -1.19903940e-09] [-1.38446135e-10 1.20637564e-09 -1.19903940e-09]] stress = [ 5.02997443e-12 5.02997443e-12 -1.64290161e-11 1.16698649e-46 3.95160429e-47 3.02959307e-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.