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 15:10:36 -549.042942 9.454124 BFGS: 1 15:10:36 -557.933432 10.155787 BFGS: 2 15:10:36 -561.774128 10.258960 BFGS: 3 15:10:37 -564.872648 10.216801 BFGS: 4 15:10:37 -567.634058 10.096014 BFGS: 5 15:10:37 -570.088846 9.927530 BFGS: 6 15:10:37 -572.246243 9.739907 BFGS: 7 15:10:37 -574.151796 9.555841 BFGS: 8 15:10:37 -575.861799 9.376269 BFGS: 9 15:10:37 -577.425601 9.206173 BFGS: 10 15:10:37 -578.878226 9.044026 BFGS: 11 15:10:37 -580.244149 8.887740 BFGS: 12 15:10:37 -581.540476 8.736166 BFGS: 13 15:10:38 -582.779766 8.588191 BFGS: 14 15:10:38 -583.970285 8.444297 BFGS: 15 15:10:38 -585.118986 8.297460 BFGS: 16 15:10:38 -586.229563 8.159442 BFGS: 17 15:10:38 -587.304616 8.014683 BFGS: 18 15:10:38 -588.346746 7.869598 BFGS: 19 15:10:38 -589.357920 7.724210 BFGS: 20 15:10:38 -590.339562 7.580577 BFGS: 21 15:10:39 -591.292339 7.433777 BFGS: 22 15:10:39 -592.217153 7.285901 BFGS: 23 15:10:39 -593.115240 7.136503 BFGS: 24 15:10:40 -593.986128 6.988884 BFGS: 25 15:10:40 -594.830519 6.839839 BFGS: 26 15:10:40 -595.648904 6.687541 BFGS: 27 15:10:40 -596.441775 6.533728 BFGS: 28 15:10:40 -597.208760 6.379229 BFGS: 29 15:10:41 -597.948643 6.219211 BFGS: 30 15:10:41 -598.662166 6.057571 BFGS: 31 15:10:41 -599.349236 5.893766 BFGS: 32 15:10:41 -600.010046 5.727943 BFGS: 33 15:10:42 -600.644724 5.560030 BFGS: 34 15:10:42 -601.253442 5.390043 BFGS: 35 15:10:42 -601.836383 5.217982 BFGS: 36 15:10:43 -602.393820 5.043865 BFGS: 37 15:10:43 -602.927253 4.867680 BFGS: 38 15:10:43 -603.435528 4.689393 BFGS: 39 15:10:43 -603.918990 4.512204 BFGS: 40 15:10:44 -604.378593 4.342734 BFGS: 41 15:10:44 -604.813164 4.159133 BFGS: 42 15:10:44 -605.223866 3.973692 BFGS: 43 15:10:45 -605.611029 3.786551 BFGS: 44 15:10:45 -605.975027 3.597786 BFGS: 45 15:10:45 -606.316246 3.407481 BFGS: 46 15:10:45 -606.635099 3.215735 BFGS: 47 15:10:46 -606.932016 3.022654 BFGS: 48 15:10:46 -607.207475 2.829003 BFGS: 49 15:10:46 -607.462091 2.635418 BFGS: 50 15:10:46 -607.696306 2.439134 BFGS: 51 15:10:47 -607.910568 2.242022 BFGS: 52 15:10:47 -608.105446 2.044351 BFGS: 53 15:10:47 -608.281559 1.846316 BFGS: 54 15:10:47 -608.439565 1.648178 BFGS: 55 15:10:48 -608.580181 1.450234 BFGS: 56 15:10:48 -608.704335 1.252842 BFGS: 57 15:10:48 -608.813012 1.056471 BFGS: 58 15:10:49 -608.907468 0.867609 BFGS: 59 15:10:49 -608.988234 0.958429 BFGS: 60 15:10:49 -609.056566 1.074567 BFGS: 61 15:10:50 -609.114000 1.176777 BFGS: 62 15:10:50 -609.162386 1.260842 BFGS: 63 15:10:50 -609.204019 1.322614 BFGS: 64 15:10:50 -609.241721 1.355623 BFGS: 65 15:10:51 -609.278850 1.351046 BFGS: 66 15:10:51 -609.314704 1.303285 BFGS: 67 15:10:51 -609.349339 1.220358 BFGS: 68 15:10:52 -609.384182 1.108784 BFGS: 69 15:10:52 -609.419148 0.973040 BFGS: 70 15:10:52 -609.453334 0.815991 BFGS: 71 15:10:53 -609.485243 0.639267 BFGS: 72 15:10:53 -609.512825 0.443245 BFGS: 73 15:10:53 -609.533341 0.225810 BFGS: 74 15:10:54 -609.542350 0.050968 BFGS: 75 15:10:54 -609.542773 0.026809 BFGS: 76 15:10:54 -609.542996 0.006646 BFGS: 77 15:10:54 -609.542998 0.005811 BFGS: 78 15:10:55 -609.543001 0.005197 BFGS: 79 15:10:55 -609.543004 0.004928 BFGS: 80 15:10:55 -609.543007 0.003943 BFGS: 81 15:10:55 -609.543010 0.004374 BFGS: 82 15:10:56 -609.543013 0.004261 BFGS: 83 15:10:56 -609.543016 0.002804 BFGS: 84 15:10:56 -609.543017 0.001538 BFGS: 85 15:10:56 -609.543018 0.000462 BFGS: 86 15:10:57 -609.543018 0.000056 BFGS: 87 15:10:57 -609.543018 0.000009 BFGS: 88 15:10:57 -609.543018 0.000003 BFGS: 89 15:10:57 -609.543018 0.000000 BFGS: 90 15:10:58 -609.543018 0.000000 BFGS: 91 15:10:58 -609.543018 0.000000 Minimization converged after 91 steps. Maximum force component: 1.8632718819664912e-09 eV/Angstrom Maximum stress component: 1.975232513767988e-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 = [[ 4.15924834e-10 1.86327188e-09 1.75787223e-09] [-4.15924834e-10 -1.86327188e-09 1.75787223e-09] [-4.15924834e-10 1.86327188e-09 -1.75787223e-09] [ 4.15924834e-10 -1.86327188e-09 -1.75787223e-09] [-4.15924834e-10 -1.86327188e-09 -1.75787223e-09] [ 4.15924834e-10 1.86327188e-09 -1.75787223e-09] [ 4.15924834e-10 -1.86327188e-09 1.75787223e-09] [-4.15924834e-10 1.86327188e-09 1.75787223e-09] [ 4.15924834e-10 1.86327188e-09 1.75787223e-09] [-4.15924834e-10 -1.86327188e-09 1.75787223e-09] [-4.15924834e-10 1.86327188e-09 -1.75787223e-09] [ 4.15924834e-10 -1.86327188e-09 -1.75787223e-09] [-4.15924834e-10 -1.86327188e-09 -1.75787223e-09] [ 4.15924834e-10 1.86327188e-09 -1.75787223e-09] [ 4.15924834e-10 -1.86327188e-09 1.75787223e-09] [-4.15924834e-10 1.86327188e-09 1.75787223e-09] [ 4.15924834e-10 1.86327188e-09 1.75787223e-09] [-4.15924834e-10 -1.86327188e-09 1.75787223e-09] [-4.15924834e-10 1.86327188e-09 -1.75787223e-09] [ 4.15924834e-10 -1.86327188e-09 -1.75787223e-09] [-4.15924834e-10 -1.86327188e-09 -1.75787223e-09] [ 4.15924834e-10 1.86327188e-09 -1.75787223e-09] [ 4.15924834e-10 -1.86327188e-09 1.75787223e-09] [-4.15924834e-10 1.86327188e-09 1.75787223e-09] [ 4.15924834e-10 1.86327188e-09 1.75787223e-09] [-4.15924834e-10 -1.86327188e-09 1.75787223e-09] [-4.15924834e-10 1.86327188e-09 -1.75787223e-09] [ 4.15924834e-10 -1.86327188e-09 -1.75787223e-09] [-4.15924834e-10 -1.86327188e-09 -1.75787223e-09] [ 4.15924834e-10 1.86327188e-09 -1.75787223e-09] [ 4.15924834e-10 -1.86327188e-09 1.75787223e-09] [-4.15924834e-10 1.86327188e-09 1.75787223e-09] [-1.59538081e-29 9.07806508e-30 -9.07806508e-30] [-4.55823090e-30 0.00000000e+00 0.00000000e+00] [-5.34167684e-30 0.00000000e+00 -3.02602169e-30] [ 1.13955772e-30 0.00000000e+00 -6.05204339e-30] [-4.55823090e-30 0.00000000e+00 6.05204339e-30] [-4.55823090e-30 -7.56505424e-31 1.66431193e-29] [ 2.27911545e-30 3.59340076e-30 -1.51301085e-30] [-7.97690407e-30 3.78252712e-30 -4.53903254e-30] [-4.55823090e-30 -1.13475814e-30 3.78252712e-30] [-9.82868538e-30 3.78252712e-30 6.05204339e-30] [-2.27911545e-30 -9.45631779e-31 1.70213720e-30] [-4.55823090e-30 -3.02602169e-30 6.05204339e-30] [-3.41867317e-30 1.51301085e-30 -1.21040868e-29] [ 0.00000000e+00 6.05204339e-30 3.02602169e-30] [-4.27334147e-30 6.61942246e-30 6.05204339e-30] [-8.54668294e-30 -2.83689534e-30 -6.43029610e-30]] stress = [ 1.48695993e-10 1.97523251e-10 -5.14817181e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -12.69881287013096 =============================================== 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.