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 11:27:31 -10.603193 0.268664 BFGS: 1 11:27:31 -10.609143 0.253677 BFGS: 2 11:27:31 -10.657725 0.107833 BFGS: 3 11:27:31 -10.662366 0.109356 BFGS: 4 11:27:31 -10.662825 0.109685 BFGS: 5 11:27:31 -10.671247 0.108708 BFGS: 6 11:27:31 -10.676559 0.101315 BFGS: 7 11:27:31 -10.679064 0.090218 BFGS: 8 11:27:31 -10.679853 0.081205 BFGS: 9 11:27:31 -10.680232 0.074285 BFGS: 10 11:27:31 -10.681110 0.055940 BFGS: 11 11:27:31 -10.682505 0.060796 BFGS: 12 11:27:31 -10.683974 0.052498 BFGS: 13 11:27:31 -10.684722 0.041346 BFGS: 14 11:27:31 -10.685012 0.041117 BFGS: 15 11:27:31 -10.685225 0.039091 BFGS: 16 11:27:31 -10.685803 0.052047 BFGS: 17 11:27:31 -10.687209 0.071295 BFGS: 18 11:27:31 -10.689741 0.087284 BFGS: 19 11:27:31 -10.693088 0.078968 BFGS: 20 11:27:31 -10.699085 0.043649 BFGS: 21 11:27:31 -10.701866 0.010054 BFGS: 22 11:27:31 -10.702221 0.003873 BFGS: 23 11:27:31 -10.702467 0.006932 BFGS: 24 11:27:31 -10.703605 0.015260 BFGS: 25 11:27:31 -10.707275 0.025785 BFGS: 26 11:27:31 -10.714724 0.038001 BFGS: 27 11:27:31 -10.726299 0.049692 BFGS: 28 11:27:31 -10.741245 0.057077 BFGS: 29 11:27:31 -10.757485 0.055517 BFGS: 30 11:27:31 -10.771461 0.039861 BFGS: 31 11:27:31 -10.778056 0.014861 BFGS: 32 11:27:31 -10.778129 0.002917 BFGS: 33 11:27:31 -10.778134 0.001720 BFGS: 34 11:27:31 -10.778137 0.001212 BFGS: 35 11:27:31 -10.778139 0.000250 BFGS: 36 11:27:31 -10.778139 0.000035 BFGS: 37 11:27:31 -10.778139 0.000003 BFGS: 38 11:27:31 -10.778139 0.000000 BFGS: 39 11:27:31 -10.778139 0.000000 Minimization converged after 39 steps. Maximum force component: 2.3406498949426514e-09 eV/Angstrom Maximum stress component: 6.937043577733086e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te'] basis = [[6.66666667e-01 5.13287849e-32 3.33333330e-01] [1.00000000e+00 6.66666667e-01 6.66666663e-01] [3.33333333e-01 3.33333333e-01 9.99999997e-01] [6.66666667e-01 3.24309349e-33 8.33333330e-01] [1.97780717e-16 6.66666667e-01 1.66666663e-01] [3.33333333e-01 3.33333333e-01 4.99999997e-01]] cellpar = Cell([[4.490723035590532, 8.372339863077087e-19, 5.216113278209745e-38], [-2.245361517795266, 3.8890802301813734, 2.957366202549063e-37], [1.2339754808565854e-37, 2.6284314832020593e-36, 10.999980018776004]]) forces = [[ 1.57568484e-10 2.93764921e-29 -9.03901479e-32] [-7.87842419e-11 1.36458310e-10 -9.03901479e-32] [-7.87842419e-11 -1.36458310e-10 -1.80780296e-31] [-2.34064989e-09 -4.36382210e-28 -2.71873703e-47] [ 1.17032495e-09 -2.02706227e-09 -4.51950739e-32] [ 1.17032495e-09 2.02706227e-09 1.81330898e-46]] stress = [-6.93704358e-11 -6.93704358e-11 1.95080382e-12 1.94482362e-47 1.80643595e-48 1.34268489e-26] energy per atom = -1.7963565535509536 =============================================== 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.