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 15:53:48 -14.504585 0.4673 BFGS: 1 15:53:48 -14.513485 0.4423 BFGS: 2 15:53:48 -14.564346 0.2440 BFGS: 3 15:53:48 -14.583245 0.0522 BFGS: 4 15:53:48 -14.583397 0.0429 BFGS: 5 15:53:48 -14.583630 0.0160 BFGS: 6 15:53:48 -14.583660 0.0199 BFGS: 7 15:53:48 -14.583751 0.0273 BFGS: 8 15:53:48 -14.583891 0.0326 BFGS: 9 15:53:48 -14.584123 0.0327 BFGS: 10 15:53:48 -14.584321 0.0239 BFGS: 11 15:53:48 -14.584411 0.0133 BFGS: 12 15:53:48 -14.584434 0.0074 BFGS: 13 15:53:48 -14.584441 0.0037 BFGS: 14 15:53:48 -14.584443 0.0013 BFGS: 15 15:53:48 -14.584443 0.0003 BFGS: 16 15:53:48 -14.584443 0.0001 BFGS: 17 15:53:48 -14.584443 0.0000 BFGS: 18 15:53:48 -14.584443 0.0000 BFGS: 19 15:53:48 -14.584443 0.0001 BFGS: 20 15:53:48 -14.584443 0.0001 BFGS: 21 15:53:48 -14.584443 0.0001 BFGS: 22 15:53:48 -14.584443 0.0001 BFGS: 23 15:53:48 -14.584443 0.0000 BFGS: 24 15:53:48 -14.584443 0.0000 BFGS: 25 15:53:48 -14.584443 0.0000 BFGS: 26 15:53:48 -14.584443 0.0000 BFGS: 27 15:53:48 -14.584443 0.0000 BFGS: 28 15:53:48 -14.584443 0.0000 BFGS: 29 15:53:48 -14.584443 0.0000 BFGS: 30 15:53:48 -14.584443 0.0000 BFGS: 31 15:53:48 -14.584443 0.0000 BFGS: 32 15:53:48 -14.584443 0.0000 BFGS: 33 15:53:48 -14.584443 0.0000 BFGS: 34 15:53:48 -14.584443 0.0000 BFGS: 35 15:53:48 -14.584443 0.0000 Minimization converged after 35 steps. Maximum force component: 1.2063820552699614e-09 eV/Angstrom Maximum stress component: 1.6428763894603088e-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 1.52210786e-10 1.09999998e-01] [3.33333334e-01 3.33333333e-01 2.66666647e-02] [6.66666667e-01 1.40820688e-11 3.59999998e-01] [1.00000000e+00 6.66666666e-01 6.93333331e-01]] cellpar = Cell([[4.262923844617404, 7.619979828871021e-14, -1.12966205922912e-44], [-2.131461922308768, 3.6918003438370603, 9.378792849699192e-41], [-2.7670704536812226e-44, -1.592117523589257e-39, 10.44198822969042]]) forces = [[-2.24806526e-12 4.47104420e-10 1.19905450e-09] [-3.86079753e-10 -2.25499092e-10 1.19905450e-09] [ 3.88327818e-10 -2.21605328e-10 1.19905450e-09] [-9.75534545e-10 -7.23088715e-10 -1.19905443e-09] [ 1.11398047e-09 -4.83293340e-10 -1.19905443e-09] [-1.38445924e-10 1.20638206e-09 -1.19905443e-09]] stress = [ 5.02956461e-12 5.02956461e-12 -1.64287639e-11 2.20537937e-50 7.22940616e-51 -2.02592077e-27] energy per atom = -2.430740546065918 =============================================== 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.