element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_95_bcd_d Parameter names: ['a', 'c/a', 'y1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6107', '3.3077841', '0.15738782', '0.25956662', '0.84976749', '0.25861779', '0.13154259', '0.58560526', '0.03185818', '0.097049837'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0.15738782 0. ] [0.25956662 0.25956662 0.625 ] [0.84976749 0.25861779 0.13154259] [0.58560526 0.03185818 0.09704984]] spacegroup = 95 cell = [[4.6107, 0, 0], [0, 4.6107, 0], [0, 0, 15.2512]] ========================================= Step Time Energy fmax BFGS: 0 16:07:41 -196.105485 2.254755 BFGS: 1 16:07:42 -196.448769 0.716004 BFGS: 2 16:07:42 -196.525407 0.634326 BFGS: 3 16:07:42 -196.668122 0.770748 BFGS: 4 16:07:42 -196.754009 0.864639 BFGS: 5 16:07:43 -196.839074 0.905538 BFGS: 6 16:07:43 -196.909275 0.894681 BFGS: 7 16:07:43 -196.970562 0.856080 BFGS: 8 16:07:43 -197.025664 0.802965 BFGS: 9 16:07:44 -197.076134 0.739197 BFGS: 10 16:07:44 -197.123418 0.669531 BFGS: 11 16:07:44 -197.168238 0.595545 BFGS: 12 16:07:45 -197.211174 0.520692 BFGS: 13 16:07:45 -197.252284 0.445273 BFGS: 14 16:07:45 -197.291419 0.370877 BFGS: 15 16:07:46 -197.328321 0.344637 BFGS: 16 16:07:46 -197.362894 0.349189 BFGS: 17 16:07:47 -197.395165 0.350891 BFGS: 18 16:07:47 -197.425459 0.353559 BFGS: 19 16:07:48 -197.454792 0.361143 BFGS: 20 16:07:48 -197.483981 0.375433 BFGS: 21 16:07:48 -197.513729 0.394761 BFGS: 22 16:07:49 -197.544322 0.416017 BFGS: 23 16:07:49 -197.575182 0.437257 BFGS: 24 16:07:50 -197.607418 0.455919 BFGS: 25 16:07:50 -197.641294 0.469696 BFGS: 26 16:07:51 -197.676388 0.477430 BFGS: 27 16:07:51 -197.712142 0.478864 BFGS: 28 16:07:51 -197.748277 0.474014 BFGS: 29 16:07:52 -197.784512 0.463400 BFGS: 30 16:07:52 -197.820514 0.447827 BFGS: 31 16:07:53 -197.855765 0.429059 BFGS: 32 16:07:53 -197.890005 0.409302 BFGS: 33 16:07:53 -197.923389 0.388674 BFGS: 34 16:07:54 -197.955433 0.371116 BFGS: 35 16:07:54 -197.987257 0.351811 BFGS: 36 16:07:55 -198.020589 0.318420 BFGS: 37 16:07:55 -198.050691 0.314944 BFGS: 38 16:07:55 -198.080598 0.312304 BFGS: 39 16:07:56 -198.109456 0.318058 BFGS: 40 16:07:56 -198.138015 0.464123 BFGS: 41 16:07:56 -198.169779 0.475074 BFGS: 42 16:07:56 -198.200817 0.482889 BFGS: 43 16:07:57 -198.231678 0.487362 BFGS: 44 16:07:57 -198.262521 0.492934 BFGS: 45 16:07:58 -198.293530 0.497330 BFGS: 46 16:07:58 -198.324777 0.500158 BFGS: 47 16:07:58 -198.356329 0.501422 BFGS: 48 16:07:59 -198.387935 0.501967 BFGS: 49 16:07:59 -198.419321 0.502558 BFGS: 50 16:08:00 -198.450523 0.501064 BFGS: 51 16:08:00 -198.481383 0.497685 BFGS: 52 16:08:01 -198.511801 0.490008 BFGS: 53 16:08:01 -198.541561 0.480716 BFGS: 54 16:08:01 -198.570586 0.469745 BFGS: 55 16:08:02 -198.598766 0.457536 BFGS: 56 16:08:02 -198.626018 0.441955 BFGS: 57 16:08:03 -198.652163 0.424413 BFGS: 58 16:08:03 -198.676924 0.403210 BFGS: 59 16:08:04 -198.700175 0.376844 BFGS: 60 16:08:04 -198.721681 0.349216 BFGS: 61 16:08:04 -198.741385 0.318827 BFGS: 62 16:08:05 -198.759143 0.287490 BFGS: 63 16:08:05 -198.774906 0.252037 BFGS: 64 16:08:05 -198.788516 0.215456 BFGS: 65 16:08:06 -198.799911 0.175478 BFGS: 66 16:08:06 -198.808981 0.132944 BFGS: 67 16:08:06 -198.815712 0.089515 BFGS: 68 16:08:06 -198.820198 0.076442 BFGS: 69 16:08:07 -198.822880 0.092921 BFGS: 70 16:08:07 -198.824648 0.102107 BFGS: 71 16:08:08 -198.832802 0.148120 BFGS: 72 16:08:08 -198.847211 0.226588 BFGS: 73 16:08:08 -198.868693 0.339744 BFGS: 74 16:08:09 -198.893501 0.418034 BFGS: 75 16:08:09 -198.910636 0.415836 BFGS: 76 16:08:09 -198.925722 0.380835 BFGS: 77 16:08:10 -198.940017 0.344323 BFGS: 78 16:08:10 -198.953665 0.293059 BFGS: 79 16:08:11 -198.962202 0.266256 BFGS: 80 16:08:11 -198.972579 0.232162 BFGS: 81 16:08:12 -198.980243 0.218170 BFGS: 82 16:08:12 -198.985484 0.192778 BFGS: 83 16:08:13 -198.990751 0.182963 BFGS: 84 16:08:13 -198.995604 0.168566 BFGS: 85 16:08:13 -199.005187 0.163318 BFGS: 86 16:08:14 -199.021908 0.156224 BFGS: 87 16:08:14 -199.033886 0.148439 BFGS: 88 16:08:14 -199.042866 0.125239 BFGS: 89 16:08:15 -199.049354 0.100663 BFGS: 90 16:08:15 -199.053183 0.062841 BFGS: 91 16:08:15 -199.053998 0.075779 BFGS: 92 16:08:16 -199.054277 0.081901 BFGS: 93 16:08:16 -199.054666 0.086538 BFGS: 94 16:08:16 -199.055146 0.084158 BFGS: 95 16:08:17 -199.056321 0.094349 BFGS: 96 16:08:17 -199.058796 0.149625 BFGS: 97 16:08:17 -199.061750 0.173110 BFGS: 98 16:08:17 -199.064953 0.184634 BFGS: 99 16:08:18 -199.068272 0.180121 BFGS: 100 16:08:18 -199.071564 0.160746 BFGS: 101 16:08:18 -199.074564 0.131810 BFGS: 102 16:08:19 -199.076968 0.090836 BFGS: 103 16:08:19 -199.078375 0.032942 BFGS: 104 16:08:19 -199.078530 0.006463 BFGS: 105 16:08:20 -199.078556 0.003000 BFGS: 106 16:08:20 -199.078560 0.001576 BFGS: 107 16:08:20 -199.078561 0.000371 BFGS: 108 16:08:21 -199.078561 0.000109 BFGS: 109 16:08:21 -199.078561 0.000007 BFGS: 110 16:08:22 -199.078561 0.000004 BFGS: 111 16:08:22 -199.078561 0.000001 BFGS: 112 16:08:22 -199.078561 0.000000 BFGS: 113 16:08:22 -199.078561 0.000000 BFGS: 114 16:08:23 -199.078561 0.000000 BFGS: 115 16:08:23 -199.078561 0.000000 BFGS: 116 16:08:23 -199.078561 0.000000 Minimization converged after 116 steps. Maximum force component: 3.1784141035252912e-09 eV/Angstrom Maximum stress component: 4.0943357514792845e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 4.70054970e-02 1.41777429e-32] [5.00000000e-01 9.52994503e-01 5.00000000e-01] [9.52994503e-01 5.00000000e-01 7.50000000e-01] [4.70054970e-02 5.00000000e-01 2.50000000e-01] [2.96289747e-01 2.96289747e-01 6.25000000e-01] [7.03710253e-01 7.03710253e-01 1.25000000e-01] [7.03710253e-01 2.96289747e-01 3.75000000e-01] [2.96289747e-01 7.03710253e-01 8.75000000e-01] [7.32762269e-01 1.87903932e-01 1.47118083e-01] [2.67237731e-01 8.12096068e-01 6.47118083e-01] [8.12096068e-01 7.32762269e-01 8.97118083e-01] [1.87903932e-01 2.67237731e-01 3.97118083e-01] [2.67237731e-01 1.87903932e-01 8.52881917e-01] [7.32762269e-01 8.12096068e-01 3.52881917e-01] [1.87903932e-01 7.32762269e-01 1.02881917e-01] [8.12096068e-01 2.67237731e-01 6.02881917e-01] [5.85891050e-01 9.67615377e-01 9.69613453e-02] [4.14108950e-01 3.23846232e-02 5.96961345e-01] [3.23846232e-02 5.85891050e-01 8.46961345e-01] [9.67615377e-01 4.14108950e-01 3.46961345e-01] [4.14108950e-01 9.67615377e-01 9.03038655e-01] [5.85891050e-01 3.23846232e-02 4.03038655e-01] [9.67615377e-01 5.85891050e-01 1.53038655e-01] [3.23846232e-02 4.14108950e-01 6.53038655e-01]] cellpar = Cell([[5.222795311613766, -1.1615627604030582e-35, 1.260114201726823e-37], [-1.488463506961048e-35, 5.222795311613769, 3.9656529251044826e-19], [1.3005744419040403e-36, 1.4072099204222453e-18, 14.93835158099632]]) forces = [[ 4.19546687e-46 -1.47212643e-10 -8.60000056e-30] [-4.19546687e-46 1.47212643e-10 1.11778121e-29] [ 1.47212643e-10 -3.27404606e-46 3.55182869e-48] [-1.47212643e-10 1.03001476e-30 1.47303519e-30] [-2.61505784e-09 -2.61505784e-09 -1.98560563e-28] [ 2.61505784e-09 2.61505784e-09 1.97087528e-28] [ 2.61505784e-09 -2.61505784e-09 -2.00033598e-28] [-2.61505784e-09 2.61505784e-09 1.98560563e-28] [-4.19764926e-11 -3.17841410e-09 -1.47323885e-10] [ 4.19764926e-11 3.17841410e-09 -1.47323885e-10] [ 3.17841410e-09 -4.19764926e-11 -1.47323885e-10] [-3.17841410e-09 4.19764926e-11 -1.47323885e-10] [ 4.19764926e-11 -3.17841410e-09 1.47323885e-10] [-4.19764926e-11 3.17841410e-09 1.47323885e-10] [-3.17841410e-09 -4.19764926e-11 1.47323885e-10] [ 3.17841410e-09 4.19764926e-11 1.47323885e-10] [-1.05325541e-09 1.62230186e-09 -1.29930372e-11] [ 1.05325541e-09 -1.62230186e-09 -1.29930372e-11] [-1.62230186e-09 -1.05325541e-09 -1.29930372e-11] [ 1.62230186e-09 1.05325541e-09 -1.29930372e-11] [ 1.05325541e-09 1.62230186e-09 1.29930372e-11] [-1.05325541e-09 -1.62230186e-09 1.29930372e-11] [ 1.62230186e-09 -1.05325541e-09 1.29930372e-11] [-1.62230186e-09 1.05325541e-09 1.29930372e-11]] stress = [ 4.09433575e-11 4.09433575e-11 -1.05374232e-11 -1.32099446e-28 -5.05550746e-33 -2.80637039e-49] energy per atom = -8.294940045623667 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0