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: Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 ==== 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 16:18:38 -16.797881 1.4875 BFGS: 1 16:18:38 -16.883625 1.3704 BFGS: 2 16:18:38 -17.043685 1.0987 BFGS: 3 16:18:38 -17.162357 0.8214 BFGS: 4 16:18:38 -17.251696 0.5957 BFGS: 5 16:18:38 -17.321109 0.6787 BFGS: 6 16:18:38 -17.379258 0.7282 BFGS: 7 16:18:38 -17.436024 0.7529 BFGS: 8 16:18:38 -17.499552 0.7322 BFGS: 9 16:18:38 -17.575822 0.9440 BFGS: 10 16:18:38 -17.657153 1.1827 BFGS: 11 16:18:38 -17.738812 1.2970 BFGS: 12 16:18:38 -17.819869 1.2516 BFGS: 13 16:18:38 -17.888772 0.9736 BFGS: 14 16:18:38 -17.933306 0.8281 BFGS: 15 16:18:38 -17.979256 0.8101 BFGS: 16 16:18:38 -18.024416 0.6678 BFGS: 17 16:18:38 -18.070261 0.4714 BFGS: 18 16:18:38 -18.100435 0.2647 BFGS: 19 16:18:38 -18.109544 0.1861 BFGS: 20 16:18:38 -18.114277 0.1583 BFGS: 21 16:18:38 -18.115663 0.1300 BFGS: 22 16:18:38 -18.118374 0.1492 BFGS: 23 16:18:38 -18.123199 0.1858 BFGS: 24 16:18:38 -18.131498 0.2267 BFGS: 25 16:18:38 -18.137995 0.3243 BFGS: 26 16:18:38 -18.144300 0.3734 BFGS: 27 16:18:38 -18.150847 0.3880 BFGS: 28 16:18:38 -18.158095 0.4013 BFGS: 29 16:18:38 -18.166228 0.4748 BFGS: 30 16:18:38 -18.175203 0.5355 BFGS: 31 16:18:38 -18.184923 0.5874 BFGS: 32 16:18:39 -18.195320 0.6324 BFGS: 33 16:18:39 -18.206366 0.6717 BFGS: 34 16:18:39 -18.218051 0.7089 BFGS: 35 16:18:39 -18.230183 0.7370 BFGS: 36 16:18:39 -18.243138 0.7608 BFGS: 37 16:18:39 -18.256439 0.7808 BFGS: 38 16:18:39 -18.270212 0.7969 BFGS: 39 16:18:39 -18.284337 0.8102 BFGS: 40 16:18:39 -18.297686 0.8021 BFGS: 41 16:18:39 -18.312656 0.8181 BFGS: 42 16:18:39 -18.328741 0.8324 BFGS: 43 16:18:39 -18.346022 0.8349 BFGS: 44 16:18:39 -18.362707 0.8354 BFGS: 45 16:18:39 -18.379734 0.8312 BFGS: 46 16:18:39 -18.396898 0.8242 BFGS: 47 16:18:39 -18.414306 0.8136 BFGS: 48 16:18:39 -18.431852 0.7999 BFGS: 49 16:18:39 -18.449535 0.7829 BFGS: 50 16:18:39 -18.467264 0.7626 BFGS: 51 16:18:39 -18.484996 0.7390 BFGS: 52 16:18:39 -18.502630 0.7121 BFGS: 53 16:18:39 -18.520094 0.6816 BFGS: 54 16:18:39 -18.537263 0.6477 BFGS: 55 16:18:39 -18.554036 0.6099 BFGS: 56 16:18:39 -18.570253 0.5683 BFGS: 57 16:18:39 -18.585783 0.5224 BFGS: 58 16:18:39 -18.600409 0.4723 BFGS: 59 16:18:39 -18.613972 0.4166 BFGS: 60 16:18:39 -18.626143 0.3562 BFGS: 61 16:18:39 -18.636475 0.2892 BFGS: 62 16:18:39 -18.644460 0.2214 BFGS: 63 16:18:39 -18.650093 0.1366 BFGS: 64 16:18:39 -18.652940 0.0728 BFGS: 65 16:18:39 -18.653090 0.0614 BFGS: 66 16:18:39 -18.653601 0.0137 BFGS: 67 16:18:39 -18.653680 0.0110 BFGS: 68 16:18:39 -18.653740 0.0062 BFGS: 69 16:18:39 -18.653752 0.0013 BFGS: 70 16:18:39 -18.653753 0.0002 BFGS: 71 16:18:39 -18.653753 0.0001 BFGS: 72 16:18:39 -18.653753 0.0000 BFGS: 73 16:18:39 -18.653753 0.0000 BFGS: 74 16:18:40 -18.653753 0.0000 BFGS: 75 16:18:40 -18.653753 0.0000 Minimization converged after 75 steps. Maximum force component: 2.720085424262609e-10 eV/Angstrom Maximum stress component: 1.5535016304065296e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 6.66666667e-01 2.50000000e-01] [0.00000000e+00 3.33333333e-01 7.50000000e-01] [5.00000000e-01 1.66666667e-01 2.50000000e-01] [5.00000000e-01 8.33333333e-01 7.50000000e-01] [5.42564111e-37 3.33333333e-01 2.50000000e-01] [2.00752395e-37 6.66666667e-01 7.50000000e-01] [5.00000000e-01 8.33333333e-01 2.50000000e-01] [5.00000000e-01 1.66666667e-01 7.50000000e-01]] cellpar = Cell([[4.669502236237194, 3.658637209146401e-38, 0.0], [-1.7504708416529201e-35, 8.087815119172896, 0.0], [0.0, 0.0, 5.6024339914779455]]) forces = [[-4.24530369e-46 1.96148548e-10 0.00000000e+00] [-2.87780294e-32 -1.96148548e-10 0.00000000e+00] [-4.24530369e-46 1.96148548e-10 0.00000000e+00] [-2.87780294e-32 -1.96148548e-10 0.00000000e+00] [-5.75560588e-32 -2.72008542e-10 1.38110661e-31] [-2.87780294e-32 2.72008542e-10 -1.38110661e-31] [ 4.31670441e-32 -2.72008542e-10 3.45276652e-32] [-5.75560588e-32 2.72008542e-10 -6.90553305e-32]] stress = [-2.96389458e-13 -1.13604149e-11 1.55350163e-11 0.00000000e+00 0.00000000e+00 7.31216074e-47] energy per atom = -2.3317191142438434 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oC8_63_c_c, while relaxed is AB_hP4_194_c_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.