element(s): ['Si', 'Ti'] AFLOW prototype label: A2B_oC12_63_2c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5905', '3.8478206', '1.0027016', '0.55838833', '0.25006444', '0.89642822'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Ti'] representative atom coordinates = [[0. 0.55838833 0.25 ] [0. 0.25006444 0.25 ] [0. 0.89642822 0.25 ]] spacegroup = 63 cell = [[3.5905, 0, 0], [0, 13.8156, 0], [0, 0, 3.6002]] ========================================= Step Time Energy fmax BFGS: 0 16:03:51 -157.258382 11.744967 BFGS: 1 16:03:51 -159.199363 11.061355 BFGS: 2 16:03:52 -161.041220 10.177723 BFGS: 3 16:03:53 -162.672831 9.215835 BFGS: 4 16:03:53 -164.023698 8.154655 BFGS: 5 16:03:53 -165.119995 7.118370 BFGS: 6 16:03:53 -166.013123 6.108856 BFGS: 7 16:03:53 -166.707499 5.128476 BFGS: 8 16:03:54 -167.223312 4.171427 BFGS: 9 16:03:54 -167.576635 3.257319 BFGS: 10 16:03:55 -167.795868 2.399971 BFGS: 11 16:03:55 -167.916771 1.642998 BFGS: 12 16:03:56 -167.982526 1.044678 BFGS: 13 16:03:56 -168.032524 1.378370 BFGS: 14 16:03:56 -168.084775 1.779880 BFGS: 15 16:03:56 -168.142328 2.101631 BFGS: 16 16:03:57 -168.204556 2.378142 BFGS: 17 16:03:57 -168.270355 2.623786 BFGS: 18 16:03:57 -168.339347 2.842317 BFGS: 19 16:03:57 -168.409986 3.045206 BFGS: 20 16:03:57 -168.482434 3.227595 BFGS: 21 16:03:57 -168.555916 3.394067 BFGS: 22 16:03:58 -168.630541 3.557788 BFGS: 23 16:03:58 -168.705985 3.698201 BFGS: 24 16:03:59 -168.782023 3.807073 BFGS: 25 16:03:59 -168.858394 3.889435 BFGS: 26 16:03:59 -168.936120 3.971183 BFGS: 27 16:03:59 -169.014125 3.999660 BFGS: 28 16:04:00 -169.093938 4.002332 BFGS: 29 16:04:00 -169.175002 3.965110 BFGS: 30 16:04:00 -169.259864 3.890503 BFGS: 31 16:04:01 -169.346776 3.782342 BFGS: 32 16:04:01 -169.440412 3.616454 BFGS: 33 16:04:01 -169.540648 3.394309 BFGS: 34 16:04:01 -169.639936 3.204624 BFGS: 35 16:04:01 -169.740755 3.128499 BFGS: 36 16:04:01 -169.841120 2.974307 BFGS: 37 16:04:01 -169.941757 2.763523 BFGS: 38 16:04:02 -170.040212 2.518881 BFGS: 39 16:04:02 -170.135834 2.269556 BFGS: 40 16:04:02 -170.229115 2.036022 BFGS: 41 16:04:02 -170.321502 1.826581 BFGS: 42 16:04:02 -170.414471 1.663584 BFGS: 43 16:04:02 -170.508126 1.815861 BFGS: 44 16:04:02 -170.604524 2.037877 BFGS: 45 16:04:02 -170.700929 2.249727 BFGS: 46 16:04:02 -170.799726 2.462729 BFGS: 47 16:04:02 -170.898960 2.668498 BFGS: 48 16:04:02 -171.000815 2.876094 BFGS: 49 16:04:02 -171.106200 3.083113 BFGS: 50 16:04:02 -171.214113 3.286979 BFGS: 51 16:04:02 -171.324157 3.483151 BFGS: 52 16:04:02 -171.434675 3.669116 BFGS: 53 16:04:02 -171.545437 3.845268 BFGS: 54 16:04:02 -171.657121 4.019131 BFGS: 55 16:04:02 -171.768300 4.185222 BFGS: 56 16:04:02 -171.879619 4.356071 BFGS: 57 16:04:02 -171.990120 4.529473 BFGS: 58 16:04:02 -172.099858 4.708097 BFGS: 59 16:04:03 -172.205899 4.880588 BFGS: 60 16:04:03 -172.309051 5.069600 BFGS: 61 16:04:03 -172.408697 5.275072 BFGS: 62 16:04:03 -172.503440 5.496027 BFGS: 63 16:04:03 -172.591971 5.733344 BFGS: 64 16:04:03 -172.673249 5.990818 BFGS: 65 16:04:03 -172.745119 6.259178 BFGS: 66 16:04:03 -172.806851 6.541081 BFGS: 67 16:04:03 -172.858495 6.832415 BFGS: 68 16:04:03 -172.900010 7.148013 BFGS: 69 16:04:04 -172.931772 7.457826 BFGS: 70 16:04:04 -172.959194 7.776642 BFGS: 71 16:04:04 -172.990491 8.096638 BFGS: 72 16:04:05 -173.031736 8.421660 BFGS: 73 16:04:05 -173.085792 8.735928 BFGS: 74 16:04:05 -173.150526 9.050666 BFGS: 75 16:04:06 -173.224836 9.343795 BFGS: 76 16:04:06 -173.306947 9.624092 BFGS: 77 16:04:06 -173.396605 9.890903 BFGS: 78 16:04:06 -173.492527 10.140273 BFGS: 79 16:04:06 -173.591536 10.365396 BFGS: 80 16:04:07 -173.697304 10.585789 BFGS: 81 16:04:07 -173.806958 10.768984 BFGS: 82 16:04:07 -173.922933 10.945043 BFGS: 83 16:04:08 -174.043365 11.082872 BFGS: 84 16:04:08 -174.167927 11.178404 BFGS: 85 16:04:08 -174.300273 11.229603 BFGS: 86 16:04:08 -174.442373 11.233932 BFGS: 87 16:04:08 -174.595754 11.195500 BFGS: 88 16:04:08 -174.765275 11.074383 BFGS: 89 16:04:08 -174.962220 10.858002 BFGS: 90 16:04:08 -175.202864 10.523098 BFGS: 91 16:04:08 -175.516684 9.958808 BFGS: 92 16:04:08 -175.898890 9.183430 BFGS: 93 16:04:09 -176.388079 8.152454 BFGS: 94 16:04:09 -177.070188 6.761465 BFGS: 95 16:04:09 -177.642146 6.237418 BFGS: 96 16:04:09 -178.029531 5.806419 BFGS: 97 16:04:09 -178.353603 5.394133 BFGS: 98 16:04:09 -178.639772 4.989138 BFGS: 99 16:04:10 -178.905866 4.578287 BFGS: 100 16:04:10 -179.149864 4.166257 BFGS: 101 16:04:11 -179.383184 3.782215 BFGS: 102 16:04:11 -179.595552 3.520994 BFGS: 103 16:04:12 -179.802970 3.209157 BFGS: 104 16:04:12 -179.986677 2.916187 BFGS: 105 16:04:13 -180.169062 2.552962 BFGS: 106 16:04:13 -180.322214 2.226849 BFGS: 107 16:04:13 -180.476293 2.066765 BFGS: 108 16:04:13 -180.596454 2.096207 BFGS: 109 16:04:14 -180.712597 2.064783 BFGS: 110 16:04:14 -180.790583 1.837000 BFGS: 111 16:04:14 -180.844982 1.338034 BFGS: 112 16:04:14 -180.870506 0.871084 BFGS: 113 16:04:14 -180.900340 0.236158 BFGS: 114 16:04:15 -180.902905 0.046004 BFGS: 115 16:04:15 -180.903033 0.016993 BFGS: 116 16:04:15 -180.903041 0.007848 BFGS: 117 16:04:15 -180.903043 0.001372 BFGS: 118 16:04:15 -180.903043 0.000257 BFGS: 119 16:04:16 -180.903043 0.000036 BFGS: 120 16:04:16 -180.903043 0.000002 BFGS: 121 16:04:16 -180.903043 0.000000 BFGS: 122 16:04:16 -180.903043 0.000000 BFGS: 123 16:04:16 -180.903043 0.000000 BFGS: 124 16:04:17 -180.903043 0.000000 Minimization converged after 124 steps. Maximum force component: 5.478305169740578e-09 eV/Angstrom Maximum stress component: 1.1101337356114629e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 5.70167865e-01 2.50000000e-01] [0.00000000e+00 4.29832135e-01 7.50000000e-01] [5.00000000e-01 7.01678647e-02 2.50000000e-01] [5.00000000e-01 9.29832135e-01 7.50000000e-01] [1.01444251e-35 2.82633777e-01 2.50000000e-01] [0.00000000e+00 7.17366223e-01 7.50000000e-01] [5.00000000e-01 7.82633777e-01 2.50000000e-01] [5.00000000e-01 2.17366223e-01 7.50000000e-01] [2.08536170e-37 8.95710513e-01 2.50000000e-01] [5.28393858e-36 1.04289487e-01 7.50000000e-01] [5.00000000e-01 3.95710513e-01 2.50000000e-01] [5.00000000e-01 6.04289487e-01 7.50000000e-01]] cellpar = Cell([[4.293660441220745, -9.58753165586847e-36, 0.0], [-4.401288339531879e-35, 12.029308266747112, 0.0], [0.0, 0.0, 2.8678705553694166]]) forces = [[ 3.88984921e-45 -1.06314769e-09 1.13117548e-30] [-3.88984921e-45 1.06314769e-09 -1.13117548e-30] [ 3.88984921e-45 -1.06314769e-09 2.26235096e-30] [-3.88984921e-45 1.06314769e-09 -2.26235096e-30] [ 8.99096026e-45 -2.45734940e-09 1.13117548e-30] [-8.99096026e-45 2.45734940e-09 -1.13117548e-30] [ 8.99096026e-45 -2.45734940e-09 5.65587741e-31] [-8.99096026e-45 2.45734940e-09 -5.65587741e-31] [-2.00440459e-44 5.47830517e-09 -2.26235096e-30] [ 2.00440459e-44 -5.47830517e-09 2.26235096e-30] [-2.00440459e-44 5.47830517e-09 -1.13117548e-30] [ 2.00440459e-44 -5.47830517e-09 1.13117548e-30]] stress = [-1.11013374e-10 4.46335454e-11 4.39150294e-11 0.00000000e+00 0.00000000e+00 1.52732719e-32] energy per atom = -15.075253577086734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0