element(s): ['Se'] AFLOW prototype label: A_hR6_148_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.054653', '0.50017639', '0.88736738', '0.26814297', '0.13955324'] model name: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se'] representative atom coordinates = [[0.12234618 0.62546796 0.7650212 ]] spacegroup = 148 cell = [[11.0547, 0, 0], [-5.52735, 9.5736510312158, 0], [0, 0, 5.5293]] ========================================= Step Time Energy fmax BFGS: 0 16:05:34 -52.918793 1.9010 BFGS: 1 16:05:34 -53.522983 2.2168 BFGS: 2 16:05:34 -54.341993 2.5929 BFGS: 3 16:05:34 -54.999554 2.6667 BFGS: 4 16:05:34 -55.590530 2.6841 BFGS: 5 16:05:34 -56.152327 2.5994 BFGS: 6 16:05:34 -56.599506 1.8538 BFGS: 7 16:05:34 -57.069270 1.9078 BFGS: 8 16:05:34 -57.617579 2.1243 BFGS: 9 16:05:34 -58.899290 2.9281 BFGS: 10 16:05:34 -61.914122 4.3570 BFGS: 11 16:05:34 -65.467738 3.8212 BFGS: 12 16:05:34 -66.995838 3.1551 BFGS: 13 16:05:34 -67.729776 2.5783 BFGS: 14 16:05:34 -68.168332 2.2285 BFGS: 15 16:05:34 -68.307733 2.2149 BFGS: 16 16:05:34 -68.447479 2.2309 BFGS: 17 16:05:34 -68.589765 2.2516 BFGS: 18 16:05:34 -68.733825 2.2720 BFGS: 19 16:05:34 -68.879121 2.2904 BFGS: 20 16:05:34 -69.025308 2.3065 BFGS: 21 16:05:34 -69.172144 2.3202 BFGS: 22 16:05:34 -69.319447 2.3316 BFGS: 23 16:05:34 -69.467084 2.3407 BFGS: 24 16:05:34 -69.614965 2.3476 BFGS: 25 16:05:34 -69.763033 2.3524 BFGS: 26 16:05:34 -69.911246 2.3552 BFGS: 27 16:05:34 -70.059566 2.3561 BFGS: 28 16:05:34 -70.207959 2.3553 BFGS: 29 16:05:34 -70.356385 2.3528 BFGS: 30 16:05:35 -70.504805 2.3487 BFGS: 31 16:05:35 -70.653177 2.3430 BFGS: 32 16:05:35 -70.801456 2.3359 BFGS: 33 16:05:35 -70.949490 2.2680 BFGS: 34 16:05:35 -71.075811 1.6266 BFGS: 35 16:05:35 -71.212635 1.5437 BFGS: 36 16:05:35 -71.349309 1.3934 BFGS: 37 16:05:35 -71.476945 1.3609 BFGS: 38 16:05:35 -71.591765 1.3121 BFGS: 39 16:05:35 -71.694077 1.2524 BFGS: 40 16:05:35 -71.786148 1.1845 BFGS: 41 16:05:35 -71.870675 1.1102 BFGS: 42 16:05:35 -71.950048 1.0304 BFGS: 43 16:05:35 -71.945753 1.2930 BFGS: 44 16:05:35 -72.035885 0.9241 BFGS: 45 16:05:35 -72.101124 0.8340 BFGS: 46 16:05:35 -71.980755 1.9128 BFGS: 47 16:05:35 -72.158828 0.7673 BFGS: 48 16:05:35 -72.181140 0.6216 BFGS: 49 16:05:35 -72.186297 0.7368 BFGS: 50 16:05:35 -72.190625 0.6908 BFGS: 51 16:05:35 -72.213381 0.5231 BFGS: 52 16:05:35 -72.224857 0.5037 BFGS: 53 16:05:35 -72.237988 0.3624 BFGS: 54 16:05:35 -72.241752 0.1525 BFGS: 55 16:05:35 -72.243099 0.0658 BFGS: 56 16:05:35 -72.243453 0.0320 BFGS: 57 16:05:35 -72.243544 0.0116 BFGS: 58 16:05:35 -72.243550 0.0018 BFGS: 59 16:05:35 -72.243550 0.0001 BFGS: 60 16:05:35 -72.243550 0.0000 BFGS: 61 16:05:35 -72.243550 0.0000 BFGS: 62 16:05:35 -72.243550 0.0000 BFGS: 63 16:05:35 -72.243550 0.0000 Minimization converged after 63 steps. Maximum force component: 1.5749030774045487e-09 eV/Angstrom Maximum stress component: 3.122591414327697e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.09432621 0.61910647 0.83192778] [0.38089353 0.47521973 0.83192778] [0.52478027 0.90567379 0.83192778] [0.76099287 0.95243981 0.16526111] [0.04756019 0.80855307 0.16526111] [0.19144693 0.23900713 0.16526111] [0.42765954 0.28577314 0.49859444] [0.71422686 0.1418864 0.49859444] [0.8581136 0.57234046 0.49859444] [0.90567379 0.38089353 0.16807222] [0.61910647 0.52478027 0.16807222] [0.47521973 0.09432621 0.16807222] [0.57234046 0.71422686 0.50140556] [0.28577314 0.8581136 0.50140556] [0.1418864 0.42765954 0.50140556] [0.23900713 0.04756019 0.83473889] [0.95243981 0.19144693 0.83473889] [0.80855307 0.76099287 0.83473889]] cellpar = Cell([[10.727087993590507, 1.6550083478660097e-13, -8.630856124412923e-17], [-5.363543996795399, 9.289930711080341, -1.4246697114575282e-17], [-4.420128984033548e-17, 2.9200962244100837e-15, 4.970966647860288]]) forces = [[ 1.60571416e-10 1.57490308e-09 5.26919542e-10] [-1.44419178e-09 -6.48392613e-10 5.26919542e-10] [ 1.28362037e-09 -9.26510464e-10 5.26919542e-10] [ 1.60571416e-10 1.57490308e-09 5.26919542e-10] [-1.44419178e-09 -6.48392613e-10 5.26919542e-10] [ 1.28362037e-09 -9.26510464e-10 5.26919542e-10] [ 1.60571416e-10 1.57490308e-09 5.26919542e-10] [-1.44419178e-09 -6.48392613e-10 5.26919542e-10] [ 1.28362037e-09 -9.26510464e-10 5.26919542e-10] [-1.60571416e-10 -1.57490308e-09 -5.26919542e-10] [ 1.44419178e-09 6.48392613e-10 -5.26919542e-10] [-1.28362037e-09 9.26510464e-10 -5.26919542e-10] [-1.60571416e-10 -1.57490308e-09 -5.26919542e-10] [ 1.44419178e-09 6.48392613e-10 -5.26919542e-10] [-1.28362037e-09 9.26510464e-10 -5.26919542e-10] [-1.60571416e-10 -1.57490308e-09 -5.26919542e-10] [ 1.44419178e-09 6.48392613e-10 -5.26919542e-10] [-1.28362037e-09 9.26510464e-10 -5.26919542e-10]] stress = [ 3.12259141e-11 3.12259141e-11 -2.30638406e-11 -2.28488991e-26 -1.41941246e-27 2.64896431e-27] energy per atom = -4.013530556885146 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0