element(s): ['Si', 'Ti'] AFLOW prototype label: A2B_oF48_70_h_c Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2483', '1.4298219', '0.99456858', '0.23368425', '0.90269639', '0.73313568'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti'] representative atom coordinates = [[0.97230361 0.14186432 0.35868425] [0.125 0.125 0.125 ]] spacegroup = 70 cell = [[11.7936, 0, 0], [0, 8.2035, 0], [0, 0, 8.2483]] ========================================= Step Time Energy fmax BFGS: 0 16:57:02 -549.042942 9.4541 BFGS: 1 16:57:03 -557.933432 10.1558 BFGS: 2 16:57:04 -561.774128 10.2590 BFGS: 3 16:57:04 -564.872648 10.2168 BFGS: 4 16:57:05 -567.634058 10.0960 BFGS: 5 16:57:05 -570.088846 9.9275 BFGS: 6 16:57:06 -572.246243 9.7399 BFGS: 7 16:57:06 -574.151796 9.5558 BFGS: 8 16:57:07 -575.861799 9.3763 BFGS: 9 16:57:08 -577.425601 9.2062 BFGS: 10 16:57:08 -578.878226 9.0440 BFGS: 11 16:57:09 -580.244149 8.8877 BFGS: 12 16:57:09 -581.540476 8.7362 BFGS: 13 16:57:10 -582.779766 8.5882 BFGS: 14 16:57:11 -583.970285 8.4443 BFGS: 15 16:57:12 -585.118986 8.2975 BFGS: 16 16:57:13 -586.229563 8.1594 BFGS: 17 16:57:13 -587.304616 8.0147 BFGS: 18 16:57:14 -588.346746 7.8696 BFGS: 19 16:57:15 -589.357920 7.7242 BFGS: 20 16:57:16 -590.339562 7.5806 BFGS: 21 16:57:18 -591.292339 7.4338 BFGS: 22 16:57:20 -592.217153 7.2859 BFGS: 23 16:57:21 -593.115240 7.1365 BFGS: 24 16:57:22 -593.986128 6.9889 BFGS: 25 16:57:23 -594.830519 6.8398 BFGS: 26 16:57:25 -595.648904 6.6875 BFGS: 27 16:57:27 -596.441775 6.5337 BFGS: 28 16:57:29 -597.208760 6.3792 BFGS: 29 16:57:30 -597.948643 6.2192 BFGS: 30 16:57:31 -598.662166 6.0576 BFGS: 31 16:57:32 -599.349236 5.8938 BFGS: 32 16:57:34 -600.010046 5.7279 BFGS: 33 16:57:35 -600.644724 5.5600 BFGS: 34 16:57:36 -601.253442 5.3900 BFGS: 35 16:57:37 -601.836383 5.2180 BFGS: 36 16:57:38 -602.393820 5.0439 BFGS: 37 16:57:40 -602.927253 4.8677 BFGS: 38 16:57:43 -603.435528 4.6894 BFGS: 39 16:57:45 -603.918990 4.5122 BFGS: 40 16:57:47 -604.378593 4.3427 BFGS: 41 16:57:48 -604.813164 4.1591 BFGS: 42 16:57:49 -605.223866 3.9737 BFGS: 43 16:57:50 -605.611029 3.7866 BFGS: 44 16:57:51 -605.975027 3.5978 BFGS: 45 16:57:51 -606.316246 3.4075 BFGS: 46 16:57:52 -606.635099 3.2157 BFGS: 47 16:57:53 -606.932016 3.0227 BFGS: 48 16:57:55 -607.207475 2.8290 BFGS: 49 16:57:55 -607.462091 2.6354 BFGS: 50 16:57:56 -607.696306 2.4391 BFGS: 51 16:57:57 -607.910568 2.2420 BFGS: 52 16:57:58 -608.105446 2.0444 BFGS: 53 16:57:59 -608.281559 1.8463 BFGS: 54 16:58:00 -608.439565 1.6482 BFGS: 55 16:58:01 -608.580181 1.4502 BFGS: 56 16:58:02 -608.704335 1.2528 BFGS: 57 16:58:02 -608.813012 1.0565 BFGS: 58 16:58:03 -608.907468 0.8676 BFGS: 59 16:58:04 -608.988234 0.9584 BFGS: 60 16:58:05 -609.056566 1.0746 BFGS: 61 16:58:05 -609.114000 1.1768 BFGS: 62 16:58:07 -609.162386 1.2608 BFGS: 63 16:58:08 -609.204019 1.3226 BFGS: 64 16:58:08 -609.241721 1.3556 BFGS: 65 16:58:09 -609.278850 1.3510 BFGS: 66 16:58:10 -609.314704 1.3033 BFGS: 67 16:58:10 -609.349339 1.2204 BFGS: 68 16:58:12 -609.384182 1.1088 BFGS: 69 16:58:13 -609.419148 0.9730 BFGS: 70 16:58:16 -609.453334 0.8160 BFGS: 71 16:58:18 -609.485243 0.6393 BFGS: 72 16:58:20 -609.512825 0.4432 BFGS: 73 16:58:20 -609.533341 0.2258 BFGS: 74 16:58:21 -609.542350 0.0510 BFGS: 75 16:58:23 -609.542773 0.0268 BFGS: 76 16:58:24 -609.542996 0.0066 BFGS: 77 16:58:25 -609.542998 0.0058 BFGS: 78 16:58:26 -609.543001 0.0052 BFGS: 79 16:58:27 -609.543004 0.0049 BFGS: 80 16:58:28 -609.543007 0.0039 BFGS: 81 16:58:30 -609.543010 0.0044 BFGS: 82 16:58:30 -609.543013 0.0043 BFGS: 83 16:58:32 -609.543016 0.0028 BFGS: 84 16:58:33 -609.543017 0.0015 BFGS: 85 16:58:35 -609.543018 0.0005 BFGS: 86 16:58:36 -609.543018 0.0001 BFGS: 87 16:58:36 -609.543018 0.0000 BFGS: 88 16:58:37 -609.543018 0.0000 BFGS: 89 16:58:38 -609.543018 0.0000 BFGS: 90 16:58:39 -609.543018 0.0000 BFGS: 91 16:58:40 -609.543018 0.0000 Minimization converged after 91 steps. Maximum force component: 1.8633006326973993e-09 eV/Angstrom Maximum stress component: 1.9752186252570705e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.96631611 0.13477958 0.36522042] [0.03368389 0.86522042 0.36522042] [0.03368389 0.13477958 0.63477958] [0.96631611 0.86522042 0.63477958] [0.28368389 0.11522042 0.88477958] [0.21631611 0.38477958 0.88477958] [0.21631611 0.11522042 0.61522042] [0.28368389 0.38477958 0.61522042] [0.96631611 0.63477958 0.86522042] [0.03368389 0.36522042 0.86522042] [0.03368389 0.63477958 0.13477958] [0.96631611 0.36522042 0.13477958] [0.28368389 0.61522042 0.38477958] [0.21631611 0.88477958 0.38477958] [0.21631611 0.61522042 0.11522042] [0.28368389 0.88477958 0.11522042] [0.46631611 0.13477958 0.86522042] [0.53368389 0.86522042 0.86522042] [0.53368389 0.13477958 0.13477958] [0.46631611 0.86522042 0.13477958] [0.78368389 0.11522042 0.38477958] [0.71631611 0.38477958 0.38477958] [0.71631611 0.11522042 0.11522042] [0.78368389 0.38477958 0.11522042] [0.46631611 0.63477958 0.36522042] [0.53368389 0.36522042 0.36522042] [0.53368389 0.63477958 0.63477958] [0.46631611 0.36522042 0.63477958] [0.78368389 0.61522042 0.88477958] [0.71631611 0.88477958 0.88477958] [0.71631611 0.61522042 0.61522042] [0.78368389 0.88477958 0.61522042] [0.125 0.125 0.125 ] [0.875 0.875 0.125 ] [0.875 0.125 0.875 ] [0.125 0.875 0.875 ] [0.375 0.375 0.125 ] [0.375 0.125 0.375 ] [0.125 0.375 0.375 ] [0.125 0.625 0.625 ] [0.875 0.375 0.625 ] [0.875 0.625 0.375 ] [0.375 0.875 0.625 ] [0.375 0.625 0.875 ] [0.625 0.125 0.625 ] [0.625 0.875 0.375 ] [0.625 0.375 0.875 ] [0.625 0.625 0.125 ]] cellpar = Cell([11.55648827104088, 7.671876433636444, 7.671876433102835]) forces = [[ 4.15907983e-10 1.86330063e-09 1.75795262e-09] [-4.15907983e-10 -1.86330063e-09 1.75795262e-09] [-4.15907983e-10 1.86330063e-09 -1.75795262e-09] [ 4.15907983e-10 -1.86330063e-09 -1.75795262e-09] [-4.15907983e-10 -1.86330063e-09 -1.75795262e-09] [ 4.15907983e-10 1.86330063e-09 -1.75795262e-09] [ 4.15907983e-10 -1.86330063e-09 1.75795262e-09] [-4.15907983e-10 1.86330063e-09 1.75795262e-09] [ 4.15907983e-10 1.86330063e-09 1.75795262e-09] [-4.15907983e-10 -1.86330063e-09 1.75795262e-09] [-4.15907983e-10 1.86330063e-09 -1.75795262e-09] [ 4.15907983e-10 -1.86330063e-09 -1.75795262e-09] [-4.15907983e-10 -1.86330063e-09 -1.75795262e-09] [ 4.15907983e-10 1.86330063e-09 -1.75795262e-09] [ 4.15907983e-10 -1.86330063e-09 1.75795262e-09] [-4.15907983e-10 1.86330063e-09 1.75795262e-09] [ 4.15907983e-10 1.86330063e-09 1.75795262e-09] [-4.15907983e-10 -1.86330063e-09 1.75795262e-09] [-4.15907983e-10 1.86330063e-09 -1.75795262e-09] [ 4.15907983e-10 -1.86330063e-09 -1.75795262e-09] [-4.15907983e-10 -1.86330063e-09 -1.75795262e-09] [ 4.15907983e-10 1.86330063e-09 -1.75795262e-09] [ 4.15907983e-10 -1.86330063e-09 1.75795262e-09] [-4.15907983e-10 1.86330063e-09 1.75795262e-09] [ 4.15907983e-10 1.86330063e-09 1.75795262e-09] [-4.15907983e-10 -1.86330063e-09 1.75795262e-09] [-4.15907983e-10 1.86330063e-09 -1.75795262e-09] [ 4.15907983e-10 -1.86330063e-09 -1.75795262e-09] [-4.15907983e-10 -1.86330063e-09 -1.75795262e-09] [ 4.15907983e-10 1.86330063e-09 -1.75795262e-09] [ 4.15907983e-10 -1.86330063e-09 1.75795262e-09] [-4.15907983e-10 1.86330063e-09 1.75795262e-09] [-1.70933659e-29 -1.75887511e-29 3.78252712e-30] [-1.13955772e-29 1.21040868e-29 1.36170976e-29] [-9.11646180e-30 1.43736030e-29 1.83688973e-29] [-2.39307122e-29 -1.51301085e-30 -1.51301085e-30] [-4.55823090e-30 1.21040868e-29 3.02602169e-30] [-1.36746927e-29 1.21040868e-29 -3.02602169e-30] [-7.97690407e-30 5.29553796e-30 4.53903254e-30] [-5.92035849e-30 -1.51301085e-29 -3.02602169e-30] [-4.55823090e-30 1.36170976e-29 1.21040868e-29] [-2.27911545e-30 1.21040868e-29 3.02602169e-30] [-4.55823090e-30 1.81561302e-29 6.05204339e-30] [-4.55823090e-30 -1.81561302e-29 -6.05204339e-30] [-9.11646180e-30 -4.53903254e-30 1.51301085e-29] [-2.27911545e-30 1.51301085e-30 6.05204339e-30] [-4.55823090e-30 9.07806508e-30 -3.02602169e-30] [-2.27911545e-30 -1.21040868e-29 1.81561302e-29]] stress = [ 1.48695173e-10 1.97521863e-10 -5.14803947e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -12.698812870130942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oF48_70_h_c, while relaxed is A2B_tI24_141_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.