element(s): ['Te'] AFLOW prototype label: A_oP4_26_2a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1928', '1.4212917', '2.8468429', '0.52848987', '0.76041348', '0.98792313', '0.0095865201'] model name: Sim_LAMMPS_BOP_WardZhouWong_2012_CdTe__SM_509819366101_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te', 'Te'] representative atom coordinates = [[0. 0.52848987 0.76041348] [0. 0.98792313 0.00958652]] spacegroup = 26 cell = [[3.1928, 0, 0], [0, 4.5379, 0], [0, 0, 9.0894]] ========================================= Step Time Energy fmax BFGS: 0 17:03:16 -8.558850 0.5170 BFGS: 1 17:03:16 -8.574588 0.4668 BFGS: 2 17:03:16 -8.630751 0.2510 BFGS: 3 17:03:16 -8.639413 0.1621 BFGS: 4 17:03:16 -8.642123 0.1828 BFGS: 5 17:03:16 -8.647085 0.1827 BFGS: 6 17:03:16 -8.651411 0.1209 BFGS: 7 17:03:16 -8.653409 0.0449 BFGS: 8 17:03:16 -8.653884 0.0242 BFGS: 9 17:03:16 -8.653942 0.0201 BFGS: 10 17:03:16 -8.653982 0.0198 BFGS: 11 17:03:16 -8.654197 0.0262 BFGS: 12 17:03:16 -8.654965 0.0574 BFGS: 13 17:03:16 -8.594502 1.3938 BFGS: 14 17:03:16 -8.655250 0.0553 BFGS: 15 17:03:16 -8.655468 0.0522 BFGS: 16 17:03:16 -8.657289 0.0518 BFGS: 17 17:03:16 -8.657999 0.0662 BFGS: 18 17:03:16 -8.508662 1.3479 BFGS: 19 17:03:16 -8.658449 0.0635 BFGS: 20 17:03:16 -8.658776 0.0611 BFGS: 21 17:03:16 -8.600798 1.3804 BFGS: 22 17:03:16 -8.659228 0.0558 BFGS: 23 17:03:16 -8.659480 0.0542 BFGS: 24 17:03:16 -8.660333 0.0617 BFGS: 25 17:03:16 -8.651676 0.7830 BFGS: 26 17:03:16 -8.660722 0.0733 BFGS: 27 17:03:16 -8.660983 0.0458 BFGS: 28 17:03:17 -8.653032 0.7500 BFGS: 29 17:03:17 -8.661098 0.1541 BFGS: 30 17:03:17 -8.660998 0.0566 BFGS: 31 17:03:17 -8.661044 0.0570 BFGS: 32 17:03:17 -8.628117 1.3686 BFGS: 33 17:03:17 -8.661105 0.1498 BFGS: 34 17:03:17 -8.661340 0.0777 BFGS: 35 17:03:17 -8.659685 1.2853 BFGS: 36 17:03:17 -8.661387 0.2534 BFGS: 37 17:03:17 -8.661393 0.2079 BFGS: 38 17:03:17 -8.646295 1.3863 BFGS: 39 17:03:17 -8.660040 1.2016 BFGS: 40 17:03:17 -8.648041 0.1482 BFGS: 41 17:03:17 -8.652269 0.1166 BFGS: 42 17:03:17 -8.659537 0.0626 BFGS: 43 17:03:17 -8.660114 0.0646 BFGS: 44 17:03:17 -8.638380 1.3833 BFGS: 45 17:03:17 -8.660623 0.0636 BFGS: 46 17:03:17 -8.660809 0.0623 BFGS: 47 17:03:17 -8.661353 0.1397 BFGS: 48 17:03:17 -8.656730 1.3724 BFGS: 49 17:03:17 -8.661417 0.1992 BFGS: 50 17:03:17 -8.661479 0.3254 BFGS: 51 17:03:17 -8.659108 1.3163 BFGS: 52 17:03:17 -8.661448 0.3722 BFGS: 53 17:03:17 -8.661451 0.1936 BFGS: 54 17:03:17 -8.661486 0.2825 BFGS: 55 17:03:17 -8.661118 0.8806 BFGS: 56 17:03:17 -8.661499 0.1867 BFGS: 57 17:03:17 -8.661521 0.0268 BFGS: 58 17:03:17 -8.661523 0.0135 BFGS: 59 17:03:17 -8.661524 0.0143 BFGS: 60 17:03:17 -8.661524 0.0099 BFGS: 61 17:03:17 -8.661525 0.0033 BFGS: 62 17:03:17 -8.661525 0.0073 BFGS: 63 17:03:17 -8.661526 0.0141 BFGS: 64 17:03:17 -8.661527 0.0139 BFGS: 65 17:03:17 -8.661527 0.0062 BFGS: 66 17:03:17 -8.661527 0.0037 BFGS: 67 17:03:17 -8.661528 0.0100 BFGS: 68 17:03:17 -8.661528 0.0179 BFGS: 69 17:03:17 -8.661529 0.0245 BFGS: 70 17:03:17 -8.661530 0.0209 BFGS: 71 17:03:17 -8.661531 0.0087 BFGS: 72 17:03:17 -8.661531 0.0012 BFGS: 73 17:03:17 -8.661531 0.0000 BFGS: 74 17:03:17 -8.661531 0.0000 BFGS: 75 17:03:17 -8.661531 0.0000 BFGS: 76 17:03:17 -8.661531 0.0000 BFGS: 77 17:03:17 -8.661531 0.0000 BFGS: 78 17:03:17 -8.661531 0.0000 BFGS: 79 17:03:17 -8.661531 0.0000 Minimization converged after 79 steps. Maximum force component: 6.763381044886524e-09 eV/Angstrom Maximum stress component: 6.523111525279881e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Te'] basis = [[5.64237288e-37 5.00000000e-01 7.53315068e-01] [0.00000000e+00 5.00000000e-01 2.53315068e-01] [1.26979041e-35 3.39328565e-12 1.66849326e-02] [4.96292337e-35 1.00000000e+00 5.16684933e-01]] cellpar = Cell([3.2364305599564096, 4.570408020392695, 9.184976335041362]) forces = [[ 0.00000000e+00 -6.71333533e-09 -6.68049032e-09] [ 9.97302165e-33 6.71333533e-09 -6.68049032e-09] [ 0.00000000e+00 -6.76338104e-09 6.68049105e-09] [ 0.00000000e+00 6.76338104e-09 6.68049105e-09]] stress = [1.26630357e-11 6.52311153e-11 3.16899184e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.1653827930156426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP4_26_2a, while relaxed is A_oP2_51_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.