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 10:58:50 -16.797881 1.487487 BFGS: 1 10:58:50 -16.883625 1.370429 BFGS: 2 10:58:50 -17.043685 1.098690 BFGS: 3 10:58:50 -17.162357 0.821395 BFGS: 4 10:58:50 -17.251696 0.595699 BFGS: 5 10:58:50 -17.321109 0.678670 BFGS: 6 10:58:50 -17.379258 0.728189 BFGS: 7 10:58:50 -17.436024 0.752886 BFGS: 8 10:58:50 -17.499552 0.732181 BFGS: 9 10:58:50 -17.575822 0.944001 BFGS: 10 10:58:50 -17.657153 1.182730 BFGS: 11 10:58:50 -17.738812 1.296960 BFGS: 12 10:58:50 -17.819869 1.251587 BFGS: 13 10:58:51 -17.888772 0.973594 BFGS: 14 10:58:51 -17.933306 0.828143 BFGS: 15 10:58:51 -17.979256 0.810137 BFGS: 16 10:58:51 -18.024416 0.667847 BFGS: 17 10:58:51 -18.070261 0.471360 BFGS: 18 10:58:51 -18.100435 0.264689 BFGS: 19 10:58:51 -18.109544 0.186063 BFGS: 20 10:58:51 -18.114277 0.158328 BFGS: 21 10:58:51 -18.115663 0.129973 BFGS: 22 10:58:51 -18.118374 0.149194 BFGS: 23 10:58:51 -18.123199 0.185758 BFGS: 24 10:58:51 -18.131498 0.226660 BFGS: 25 10:58:51 -18.137995 0.324342 BFGS: 26 10:58:51 -18.144300 0.373450 BFGS: 27 10:58:51 -18.150847 0.387960 BFGS: 28 10:58:51 -18.158095 0.401272 BFGS: 29 10:58:51 -18.166228 0.474799 BFGS: 30 10:58:51 -18.175203 0.535510 BFGS: 31 10:58:51 -18.184923 0.587359 BFGS: 32 10:58:51 -18.195320 0.632397 BFGS: 33 10:58:51 -18.206366 0.671725 BFGS: 34 10:58:51 -18.218051 0.708861 BFGS: 35 10:58:51 -18.230183 0.737028 BFGS: 36 10:58:51 -18.243138 0.760798 BFGS: 37 10:58:51 -18.256439 0.780780 BFGS: 38 10:58:51 -18.270212 0.796942 BFGS: 39 10:58:51 -18.284337 0.810199 BFGS: 40 10:58:51 -18.297686 0.802095 BFGS: 41 10:58:51 -18.312656 0.818105 BFGS: 42 10:58:51 -18.328741 0.832402 BFGS: 43 10:58:51 -18.346022 0.834888 BFGS: 44 10:58:51 -18.362707 0.835411 BFGS: 45 10:58:51 -18.379734 0.831220 BFGS: 46 10:58:51 -18.396898 0.824216 BFGS: 47 10:58:51 -18.414306 0.813596 BFGS: 48 10:58:51 -18.431852 0.799942 BFGS: 49 10:58:51 -18.449535 0.782863 BFGS: 50 10:58:51 -18.467264 0.762638 BFGS: 51 10:58:51 -18.484996 0.738992 BFGS: 52 10:58:52 -18.502630 0.712075 BFGS: 53 10:58:52 -18.520094 0.681598 BFGS: 54 10:58:52 -18.537263 0.647659 BFGS: 55 10:58:52 -18.554036 0.609882 BFGS: 56 10:58:52 -18.570253 0.568340 BFGS: 57 10:58:52 -18.585783 0.522424 BFGS: 58 10:58:52 -18.600409 0.472303 BFGS: 59 10:58:52 -18.613972 0.416642 BFGS: 60 10:58:52 -18.626143 0.356246 BFGS: 61 10:58:52 -18.636475 0.289181 BFGS: 62 10:58:52 -18.644460 0.221389 BFGS: 63 10:58:52 -18.650093 0.136587 BFGS: 64 10:58:52 -18.652940 0.072774 BFGS: 65 10:58:52 -18.653090 0.061404 BFGS: 66 10:58:52 -18.653601 0.013743 BFGS: 67 10:58:52 -18.653680 0.010997 BFGS: 68 10:58:52 -18.653740 0.006222 BFGS: 69 10:58:52 -18.653752 0.001323 BFGS: 70 10:58:52 -18.653753 0.000208 BFGS: 71 10:58:52 -18.653753 0.000051 BFGS: 72 10:58:52 -18.653753 0.000005 BFGS: 73 10:58:52 -18.653753 0.000000 BFGS: 74 10:58:52 -18.653753 0.000000 BFGS: 75 10:58:52 -18.653753 0.000000 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.