element(s): ['Cd', 'Te'] AFLOW prototype label: AB_hP6_152_a_b Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5888', '2.2875479', '0.54937094', '0.52237486'] model name: SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te'] representative atom coordinates = [[0.54937094 0. 0.33333333] [0.52237486 0. 0.83333333]] spacegroup = 152 cell = [[4.5888, 0, 0], [-2.2944, 3.974017372886, 0], [0, 0, 10.4971]] ========================================= Step Time Energy fmax BFGS: 0 12:10:28 -10.603193 0.268664 BFGS: 1 12:10:28 -10.609143 0.253677 BFGS: 2 12:10:28 -10.657725 0.107833 BFGS: 3 12:10:28 -10.662366 0.109356 BFGS: 4 12:10:28 -10.662825 0.109685 BFGS: 5 12:10:28 -10.671247 0.108708 BFGS: 6 12:10:28 -10.676559 0.101315 BFGS: 7 12:10:28 -10.679064 0.090218 BFGS: 8 12:10:28 -10.679853 0.081205 BFGS: 9 12:10:28 -10.680232 0.074285 BFGS: 10 12:10:28 -10.681110 0.055940 BFGS: 11 12:10:28 -10.682505 0.060796 BFGS: 12 12:10:28 -10.683974 0.052498 BFGS: 13 12:10:28 -10.684722 0.041346 BFGS: 14 12:10:28 -10.685012 0.041117 BFGS: 15 12:10:28 -10.685225 0.039091 BFGS: 16 12:10:28 -10.685803 0.052047 BFGS: 17 12:10:28 -10.687209 0.071295 BFGS: 18 12:10:28 -10.689741 0.087284 BFGS: 19 12:10:28 -10.693088 0.078968 BFGS: 20 12:10:28 -10.699085 0.043649 BFGS: 21 12:10:28 -10.701866 0.010054 BFGS: 22 12:10:28 -10.702221 0.003873 BFGS: 23 12:10:28 -10.702467 0.006932 BFGS: 24 12:10:28 -10.703605 0.015260 BFGS: 25 12:10:28 -10.707275 0.025785 BFGS: 26 12:10:28 -10.714724 0.038001 BFGS: 27 12:10:28 -10.726299 0.049692 BFGS: 28 12:10:28 -10.741245 0.057077 BFGS: 29 12:10:28 -10.757485 0.055517 BFGS: 30 12:10:28 -10.771461 0.039861 BFGS: 31 12:10:28 -10.778056 0.014861 BFGS: 32 12:10:28 -10.778129 0.002917 BFGS: 33 12:10:28 -10.778134 0.001720 BFGS: 34 12:10:28 -10.778137 0.001212 BFGS: 35 12:10:28 -10.778139 0.000250 BFGS: 36 12:10:28 -10.778139 0.000035 BFGS: 37 12:10:28 -10.778139 0.000003 BFGS: 38 12:10:28 -10.778139 0.000000 BFGS: 39 12:10:28 -10.778139 0.000000 Minimization converged after 39 steps. Maximum force component: 2.3406509995480166e-09 eV/Angstrom Maximum stress component: 6.937018459894647e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te'] basis = [[6.66666667e-01 0.00000000e+00 3.33333330e-01] [1.00000000e+00 6.66666667e-01 6.66666663e-01] [3.33333333e-01 3.33333333e-01 9.99999997e-01] [6.66666667e-01 1.22813608e-32 8.33333330e-01] [9.88903583e-17 6.66666667e-01 1.66666663e-01] [3.33333333e-01 3.33333333e-01 4.99999997e-01]] cellpar = Cell([[4.490723035590535, 1.305806590586652e-17, 9.376894231123831e-39], [-2.2453615177952675, 3.8890802301813747, 1.0399613851711776e-37], [2.0358681083554032e-38, -1.6175694946714517e-37, 10.999980018776004]]) forces = [[ 1.57568665e-10 4.58176110e-28 3.29012654e-49] [-7.87843324e-11 1.36458467e-10 -1.80780296e-31] [-7.87843324e-11 -1.36458467e-10 -1.80780296e-31] [-2.34065100e-09 -6.80611447e-27 -4.88741717e-48] [ 1.17032550e-09 -2.02706323e-09 -5.64938424e-33] [ 1.17032550e-09 2.02706323e-09 5.90921997e-47]] stress = [-6.93701846e-11 -6.93701846e-11 1.95100174e-12 -1.35993456e-48 2.54820841e-50 -2.99873807e-26] energy per atom = -1.7963565535509554 =============================================== 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_152_a_b, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.