element(s): ['Te', 'Zn'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.547', '1.1929151', '0.96641428', '0.77585229', '0.36738694'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te', 'Zn'] representative atom coordinates = [[0. 0.77585229 0.25 ] [0. 0.36738694 0.25 ]] spacegroup = 63 cell = [[5.547, 0, 0], [0, 6.6171, 0], [0, 0, 5.3607]] ========================================= Step Time Energy fmax BFGS: 0 16:18:58 -14.849033 3.2122 BFGS: 1 16:18:58 -15.119358 2.4460 BFGS: 2 16:18:58 -15.340752 1.6537 BFGS: 3 16:18:58 -15.487149 0.9071 BFGS: 4 16:18:58 -15.560050 0.2346 BFGS: 5 16:18:58 -15.569583 0.1025 BFGS: 6 16:18:58 -15.570651 0.1387 BFGS: 7 16:18:58 -15.577839 0.3037 BFGS: 8 16:18:58 -15.588155 0.4319 BFGS: 9 16:18:58 -15.598381 0.3915 BFGS: 10 16:18:58 -15.604480 0.2388 BFGS: 11 16:18:58 -15.608355 0.1189 BFGS: 12 16:18:58 -15.609535 0.1469 BFGS: 13 16:18:58 -15.613306 0.1953 BFGS: 14 16:18:58 -15.614475 0.1699 BFGS: 15 16:18:58 -15.616074 0.1042 BFGS: 16 16:18:58 -15.617533 0.0823 BFGS: 17 16:18:58 -15.618471 0.0433 BFGS: 18 16:18:58 -15.618672 0.0186 BFGS: 19 16:18:58 -15.618699 0.0255 BFGS: 20 16:18:58 -15.618719 0.0286 BFGS: 21 16:18:58 -15.618777 0.0328 BFGS: 22 16:18:58 -15.618885 0.0343 BFGS: 23 16:18:58 -15.619050 0.0279 BFGS: 24 16:18:58 -15.619178 0.0186 BFGS: 25 16:18:58 -15.619219 0.0057 BFGS: 26 16:18:58 -15.619223 0.0005 BFGS: 27 16:18:58 -15.619223 0.0001 BFGS: 28 16:18:59 -15.619223 0.0000 BFGS: 29 16:18:59 -15.619223 0.0000 BFGS: 30 16:18:59 -15.619223 0.0000 Minimization converged after 30 steps. Maximum force component: 4.903086410837367e-09 eV/Angstrom Maximum stress component: 3.218140945839027e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.51638771e-36 8.01097441e-01 2.50000000e-01] [1.38322624e-36 1.98902559e-01 7.50000000e-01] [5.00000000e-01 3.01097441e-01 2.50000000e-01] [5.00000000e-01 6.98902559e-01 7.50000000e-01] [0.00000000e+00 3.80348902e-01 2.50000000e-01] [1.75864975e-38 6.19651098e-01 7.50000000e-01] [5.00000000e-01 8.80348902e-01 2.50000000e-01] [5.00000000e-01 1.19651098e-01 7.50000000e-01]] cellpar = Cell([[5.714486685098975, -1.88629955909395e-36, 0.0], [-1.3717911216798844e-36, 6.723562188746605, 0.0], [0.0, 0.0, 5.383989586288552]]) forces = [[ 8.76205799e-46 -4.29454899e-09 0.00000000e+00] [-8.76205799e-46 4.29454899e-09 0.00000000e+00] [ 8.76205799e-46 -4.29454899e-09 0.00000000e+00] [-8.76205799e-46 4.29454899e-09 0.00000000e+00] [-1.00036413e-45 4.90308641e-09 0.00000000e+00] [-1.76091216e-32 -4.90308641e-09 0.00000000e+00] [-1.00036413e-45 4.90308641e-09 0.00000000e+00] [-3.52182433e-32 -4.90308641e-09 0.00000000e+00]] stress = [-3.21814095e-10 -5.71181939e-11 -1.05329212e-10 0.00000000e+00 0.00000000e+00 -3.20806980e-34] energy per atom = -1.952402886927409 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0