element(s): ['Te'] AFLOW prototype label: A_oP4_55_g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1236', '0.49631724', '0.34973037', '0.12449164', '0.27231993'] model name: Sim_LAMMPS_BOP_WardZhouWong_2012_CdTe__SM_509819366101_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te'] representative atom coordinates = [[0.12449164 0.27231993 0. ]] spacegroup = 55 cell = [[9.1236, 0, 0], [0, 4.5282, 0], [0, 0, 3.1908]] ========================================= Step Time Energy fmax BFGS: 0 17:03:16 -8.556545 0.4956 BFGS: 1 17:03:16 -8.572878 0.4130 BFGS: 2 17:03:17 -8.633033 0.1744 BFGS: 3 17:03:17 -8.639008 0.1704 BFGS: 4 17:03:17 -8.642474 0.2019 BFGS: 5 17:03:17 -8.647285 0.1953 BFGS: 6 17:03:17 -8.652108 0.1247 BFGS: 7 17:03:17 -8.654207 0.0539 BFGS: 8 17:03:17 -8.654825 0.0377 BFGS: 9 17:03:17 -8.654982 0.0335 BFGS: 10 17:03:17 -8.655129 0.0328 BFGS: 11 17:03:17 -8.655780 0.0383 BFGS: 12 17:03:17 -8.658222 0.1022 BFGS: 13 17:03:17 -8.431551 1.3876 BFGS: 14 17:03:17 -8.659272 0.0735 BFGS: 15 17:03:17 -8.659965 0.0622 BFGS: 16 17:03:17 -8.616890 1.3630 BFGS: 17 17:03:17 -8.661077 0.1875 BFGS: 18 17:03:17 -8.660807 1.0654 BFGS: 19 17:03:17 -8.661231 0.0547 BFGS: 20 17:03:17 -8.661246 0.0390 BFGS: 21 17:03:17 -8.661260 0.0296 BFGS: 22 17:03:17 -8.661312 0.0378 BFGS: 23 17:03:17 -8.661371 0.3317 BFGS: 24 17:03:17 -8.661266 0.0293 BFGS: 25 17:03:17 -8.661268 0.0291 BFGS: 26 17:03:17 -8.661274 0.0310 BFGS: 27 17:03:17 -8.661389 0.3661 BFGS: 28 17:03:17 -8.661277 0.0320 BFGS: 29 17:03:17 -8.661280 0.0328 BFGS: 30 17:03:17 -8.661363 0.2297 BFGS: 31 17:03:17 -8.661432 0.4541 BFGS: 32 17:03:17 -8.660846 0.0585 BFGS: 33 17:03:17 -8.660910 0.0579 BFGS: 34 17:03:17 -8.657616 1.4256 BFGS: 35 17:03:17 -8.660942 0.0576 BFGS: 36 17:03:17 -8.660971 0.0575 BFGS: 37 17:03:17 -8.632240 1.3991 BFGS: 38 17:03:17 -8.661042 0.0574 BFGS: 39 17:03:17 -8.661109 0.0574 BFGS: 40 17:03:17 -8.498644 1.4323 BFGS: 41 17:03:17 -8.661495 0.1854 BFGS: 42 17:03:17 -8.645197 1.3821 BFGS: 43 17:03:17 -8.660913 1.0304 BFGS: 44 17:03:17 -8.659384 0.0541 BFGS: 45 17:03:17 -8.659563 0.0537 BFGS: 46 17:03:17 -8.659916 0.0555 BFGS: 47 17:03:17 -8.660667 0.0610 BFGS: 48 17:03:17 -8.600791 1.3921 BFGS: 49 17:03:17 -8.660967 0.0586 BFGS: 50 17:03:17 -8.661144 0.0337 BFGS: 51 17:03:17 -8.661505 0.1282 BFGS: 52 17:03:17 -8.632569 1.3743 BFGS: 53 17:03:17 -8.659584 0.0579 BFGS: 54 17:03:17 -8.659631 0.0580 BFGS: 55 17:03:17 -8.660058 0.0591 BFGS: 56 17:03:17 -8.660122 0.0595 BFGS: 57 17:03:17 -8.635887 1.3962 BFGS: 58 17:03:17 -8.660430 0.0602 BFGS: 59 17:03:17 -8.660511 0.0600 BFGS: 60 17:03:17 -8.660707 0.0590 BFGS: 61 17:03:17 -8.660942 0.4187 BFGS: 62 17:03:17 -8.660787 0.0575 BFGS: 63 17:03:17 -8.660831 0.0567 BFGS: 64 17:03:17 -8.661027 0.0428 BFGS: 65 17:03:17 -8.661217 0.4098 BFGS: 66 17:03:17 -8.661167 0.0271 BFGS: 67 17:03:17 -8.661228 0.0289 BFGS: 68 17:03:17 -8.661259 0.0294 BFGS: 69 17:03:17 -8.661266 0.0294 BFGS: 70 17:03:17 -8.661269 0.0299 BFGS: 71 17:03:17 -8.661271 0.0318 BFGS: 72 17:03:17 -8.661346 0.2515 BFGS: 73 17:03:17 -8.661272 0.0331 BFGS: 74 17:03:17 -8.661273 0.0344 BFGS: 75 17:03:17 -8.659592 1.2357 BFGS: 76 17:03:17 -8.659107 0.1189 BFGS: 77 17:03:17 -8.659490 0.1151 BFGS: 78 17:03:18 -8.659814 0.1059 BFGS: 79 17:03:18 -8.660337 0.1360 BFGS: 80 17:03:18 -8.640199 1.3895 BFGS: 81 17:03:18 -8.660956 0.0602 BFGS: 82 17:03:18 -8.661029 0.0605 BFGS: 83 17:03:18 -8.599570 1.3703 BFGS: 84 17:03:18 -8.661210 0.0763 BFGS: 85 17:03:18 -8.661473 0.2563 BFGS: 86 17:03:18 -8.656887 1.3755 BFGS: 87 17:03:18 -8.661393 0.5149 BFGS: 88 17:03:18 -8.661342 0.2310 BFGS: 89 17:03:18 -8.661149 0.1983 BFGS: 90 17:03:18 -8.661244 0.0500 BFGS: 91 17:03:18 -8.661257 0.0318 BFGS: 92 17:03:18 -8.661362 0.2988 BFGS: 93 17:03:18 -8.661260 0.0304 BFGS: 94 17:03:18 -8.661262 0.0296 BFGS: 95 17:03:18 -8.661502 0.1965 BFGS: 96 17:03:18 -8.661268 0.0294 BFGS: 97 17:03:18 -8.661374 0.3213 BFGS: 98 17:03:18 -8.661270 0.0296 BFGS: 99 17:03:18 -8.661271 0.0301 BFGS: 100 17:03:18 -8.661493 0.2595 BFGS: 101 17:03:18 -8.659432 1.3386 BFGS: 102 17:03:18 -8.661505 0.1730 BFGS: 103 17:03:18 -8.661494 0.2521 BFGS: 104 17:03:18 -8.661516 0.0112 BFGS: 105 17:03:18 -8.661516 0.0039 BFGS: 106 17:03:18 -8.661516 0.0041 BFGS: 107 17:03:18 -8.661517 0.0062 BFGS: 108 17:03:18 -8.661517 0.0135 BFGS: 109 17:03:18 -8.661517 0.0319 BFGS: 110 17:03:18 -8.661518 0.0511 BFGS: 111 17:03:18 -8.661521 0.0703 BFGS: 112 17:03:18 -8.661524 0.0674 BFGS: 113 17:03:18 -8.661527 0.0349 BFGS: 114 17:03:18 -8.661528 0.0056 BFGS: 115 17:03:18 -8.661528 0.0047 BFGS: 116 17:03:18 -8.661528 0.0046 BFGS: 117 17:03:18 -8.661528 0.0044 BFGS: 118 17:03:18 -8.661528 0.0044 BFGS: 119 17:03:18 -8.661528 0.0042 BFGS: 120 17:03:18 -8.661528 0.0042 BFGS: 121 17:03:18 -8.661528 0.0053 BFGS: 122 17:03:18 -8.661528 0.0089 BFGS: 123 17:03:18 -8.661528 0.0151 BFGS: 124 17:03:18 -8.661528 0.0236 BFGS: 125 17:03:18 -8.661529 0.0336 BFGS: 126 17:03:18 -8.661530 0.0378 BFGS: 127 17:03:18 -8.661531 0.0270 BFGS: 128 17:03:18 -8.661531 0.0088 BFGS: 129 17:03:18 -8.661531 0.0009 BFGS: 130 17:03:18 -8.661531 0.0000 BFGS: 131 17:03:18 -8.661531 0.0000 BFGS: 132 17:03:18 -8.661531 0.0000 BFGS: 133 17:03:18 -8.661531 0.0000 BFGS: 134 17:03:18 -8.661531 0.0000 BFGS: 135 17:03:18 -8.661531 0.0000 BFGS: 136 17:03:18 -8.661531 0.0000 Minimization converged after 136 steps. Maximum force component: 3.0347330759461504e-09 eV/Angstrom Maximum stress component: 6.722493012426679e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Te'] basis = [[1.31684933e-01 2.50000000e-01 0.00000000e+00] [8.68315067e-01 7.50000000e-01 2.82230641e-35] [3.68315067e-01 7.50000000e-01 2.09002494e-35] [6.31684933e-01 2.50000000e-01 3.24584382e-36]] cellpar = Cell([[9.184976335194659, 1.742858341665138e-34, 0.0], [-6.283374272024946e-35, 4.570408019821498, 0.0], [0.0, 0.0, 3.2364305599420438]]) forces = [[ 3.03473308e-09 1.32814995e-10 2.49325541e-33] [-3.03473308e-09 -1.32814995e-10 0.00000000e+00] [-3.03473308e-09 1.32814995e-10 2.49325541e-33] [ 3.03473308e-09 -1.32814995e-10 0.00000000e+00]] stress = [9.19515768e-13 6.72249301e-12 2.04599037e-13 0.00000000e+00 0.00000000e+00 1.87917583e-32] 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_55_g, 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.