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 15:42:30 -196.105485 2.2548 BFGS: 1 15:42:31 -196.448769 0.7160 BFGS: 2 15:42:31 -196.525407 0.6343 BFGS: 3 15:42:31 -196.668122 0.7707 BFGS: 4 15:42:31 -196.754009 0.8646 BFGS: 5 15:42:31 -196.839074 0.9055 BFGS: 6 15:42:31 -196.909275 0.8947 BFGS: 7 15:42:31 -196.970562 0.8561 BFGS: 8 15:42:31 -197.025664 0.8030 BFGS: 9 15:42:31 -197.076134 0.7392 BFGS: 10 15:42:31 -197.123418 0.6695 BFGS: 11 15:42:31 -197.168238 0.5955 BFGS: 12 15:42:32 -197.211174 0.5207 BFGS: 13 15:42:32 -197.252284 0.4453 BFGS: 14 15:42:33 -197.291419 0.3709 BFGS: 15 15:42:34 -197.328321 0.3446 BFGS: 16 15:42:34 -197.362894 0.3492 BFGS: 17 15:42:34 -197.395165 0.3509 BFGS: 18 15:42:35 -197.425459 0.3536 BFGS: 19 15:42:35 -197.454792 0.3611 BFGS: 20 15:42:36 -197.483981 0.3754 BFGS: 21 15:42:36 -197.513729 0.3948 BFGS: 22 15:42:38 -197.544322 0.4160 BFGS: 23 15:42:38 -197.575182 0.4373 BFGS: 24 15:42:38 -197.607418 0.4559 BFGS: 25 15:42:39 -197.641294 0.4697 BFGS: 26 15:42:39 -197.676388 0.4774 BFGS: 27 15:42:40 -197.712142 0.4789 BFGS: 28 15:42:40 -197.748277 0.4740 BFGS: 29 15:42:41 -197.784512 0.4634 BFGS: 30 15:42:41 -197.820514 0.4478 BFGS: 31 15:42:41 -197.855765 0.4291 BFGS: 32 15:42:41 -197.890005 0.4093 BFGS: 33 15:42:42 -197.923389 0.3887 BFGS: 34 15:42:42 -197.955433 0.3711 BFGS: 35 15:42:42 -197.987257 0.3518 BFGS: 36 15:42:42 -198.020589 0.3184 BFGS: 37 15:42:42 -198.050691 0.3149 BFGS: 38 15:42:43 -198.080598 0.3123 BFGS: 39 15:42:43 -198.109456 0.3181 BFGS: 40 15:42:43 -198.138015 0.4641 BFGS: 41 15:42:44 -198.169779 0.4751 BFGS: 42 15:42:44 -198.200817 0.4829 BFGS: 43 15:42:45 -198.231678 0.4874 BFGS: 44 15:42:46 -198.262521 0.4929 BFGS: 45 15:42:46 -198.293530 0.4973 BFGS: 46 15:42:46 -198.324777 0.5002 BFGS: 47 15:42:47 -198.356329 0.5014 BFGS: 48 15:42:47 -198.387935 0.5020 BFGS: 49 15:42:48 -198.419321 0.5026 BFGS: 50 15:42:48 -198.450523 0.5011 BFGS: 51 15:42:48 -198.481383 0.4977 BFGS: 52 15:42:48 -198.511801 0.4900 BFGS: 53 15:42:49 -198.541561 0.4807 BFGS: 54 15:42:49 -198.570586 0.4697 BFGS: 55 15:42:50 -198.598766 0.4575 BFGS: 56 15:42:51 -198.626018 0.4420 BFGS: 57 15:42:52 -198.652163 0.4244 BFGS: 58 15:42:52 -198.676924 0.4032 BFGS: 59 15:42:53 -198.700175 0.3768 BFGS: 60 15:42:53 -198.721681 0.3492 BFGS: 61 15:42:54 -198.741385 0.3188 BFGS: 62 15:42:55 -198.759143 0.2875 BFGS: 63 15:42:55 -198.774906 0.2520 BFGS: 64 15:42:57 -198.788516 0.2155 BFGS: 65 15:42:57 -198.799911 0.1755 BFGS: 66 15:42:58 -198.808981 0.1329 BFGS: 67 15:42:58 -198.815712 0.0895 BFGS: 68 15:42:59 -198.820198 0.0764 BFGS: 69 15:42:59 -198.822880 0.0929 BFGS: 70 15:43:00 -198.824648 0.1021 BFGS: 71 15:43:00 -198.832802 0.1481 BFGS: 72 15:43:02 -198.847211 0.2266 BFGS: 73 15:43:02 -198.868693 0.3397 BFGS: 74 15:43:02 -198.893501 0.4180 BFGS: 75 15:43:03 -198.910636 0.4158 BFGS: 76 15:43:04 -198.925722 0.3808 BFGS: 77 15:43:04 -198.940017 0.3443 BFGS: 78 15:43:04 -198.953665 0.2931 BFGS: 79 15:43:05 -198.962202 0.2663 BFGS: 80 15:43:05 -198.972579 0.2322 BFGS: 81 15:43:05 -198.980243 0.2182 BFGS: 82 15:43:06 -198.985484 0.1928 BFGS: 83 15:43:07 -198.990751 0.1830 BFGS: 84 15:43:07 -198.995604 0.1686 BFGS: 85 15:43:07 -199.005187 0.1633 BFGS: 86 15:43:08 -199.021908 0.1562 BFGS: 87 15:43:08 -199.033886 0.1484 BFGS: 88 15:43:08 -199.042866 0.1252 BFGS: 89 15:43:08 -199.049354 0.1007 BFGS: 90 15:43:09 -199.053183 0.0628 BFGS: 91 15:43:09 -199.053998 0.0758 BFGS: 92 15:43:09 -199.054277 0.0819 BFGS: 93 15:43:10 -199.054666 0.0865 BFGS: 94 15:43:10 -199.055146 0.0842 BFGS: 95 15:43:11 -199.056321 0.0943 BFGS: 96 15:43:11 -199.058796 0.1496 BFGS: 97 15:43:12 -199.061750 0.1731 BFGS: 98 15:43:13 -199.064953 0.1846 BFGS: 99 15:43:14 -199.068272 0.1801 BFGS: 100 15:43:14 -199.071564 0.1607 BFGS: 101 15:43:14 -199.074564 0.1318 BFGS: 102 15:43:15 -199.076968 0.0908 BFGS: 103 15:43:15 -199.078375 0.0329 BFGS: 104 15:43:15 -199.078530 0.0065 BFGS: 105 15:43:15 -199.078556 0.0030 BFGS: 106 15:43:15 -199.078560 0.0016 BFGS: 107 15:43:16 -199.078561 0.0004 BFGS: 108 15:43:16 -199.078561 0.0001 BFGS: 109 15:43:17 -199.078561 0.0000 BFGS: 110 15:43:18 -199.078561 0.0000 BFGS: 111 15:43:18 -199.078561 0.0000 BFGS: 112 15:43:19 -199.078561 0.0000 BFGS: 113 15:43:19 -199.078561 0.0000 BFGS: 114 15:43:20 -199.078561 0.0000 BFGS: 115 15:43:20 -199.078561 0.0000 BFGS: 116 15:43:20 -199.078561 0.0000 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