element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_162_fgi_k Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7851', '0.48775768', '0.1665803', '0.3405303', '0.16296505'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.5 0. 0.5 ] [0.1665803 0.8334197 0. ] [0.3405303 0. 0.16296505]] spacegroup = 162 cell = [[8.7851, 0, 0], [-4.39255, 7.6081197747867, 0], [0, 0, 4.285]] ========================================= Step Time Energy fmax BFGS: 0 15:07:09 -105.421647 5.4288 BFGS: 1 15:07:09 -106.575846 5.5419 BFGS: 2 15:07:09 -107.300621 5.5727 BFGS: 3 15:07:09 -107.926142 5.5656 BFGS: 4 15:07:09 -108.494450 5.5356 BFGS: 5 15:07:09 -109.014660 5.4892 BFGS: 6 15:07:09 -109.493736 5.4303 BFGS: 7 15:07:09 -109.939044 5.3617 BFGS: 8 15:07:09 -110.357078 5.2850 BFGS: 9 15:07:09 -110.752600 5.2026 BFGS: 10 15:07:09 -111.129494 5.1069 BFGS: 11 15:07:09 -111.489778 5.0024 BFGS: 12 15:07:09 -111.834832 4.8875 BFGS: 13 15:07:09 -112.165504 4.7711 BFGS: 14 15:07:09 -112.483541 4.6538 BFGS: 15 15:07:09 -112.790222 4.5360 BFGS: 16 15:07:09 -113.086492 4.4182 BFGS: 17 15:07:09 -113.373059 4.3005 BFGS: 18 15:07:09 -113.650453 4.1834 BFGS: 19 15:07:09 -113.919081 4.0669 BFGS: 20 15:07:09 -114.179251 3.9513 BFGS: 21 15:07:09 -114.431205 3.8368 BFGS: 22 15:07:09 -114.675141 3.7235 BFGS: 23 15:07:09 -114.911221 3.6116 BFGS: 24 15:07:09 -115.139594 3.5013 BFGS: 25 15:07:09 -115.360397 3.3927 BFGS: 26 15:07:09 -115.573767 3.2861 BFGS: 27 15:07:09 -115.779848 3.1816 BFGS: 28 15:07:09 -115.978793 3.0794 BFGS: 29 15:07:09 -116.170766 2.9796 BFGS: 30 15:07:09 -116.355948 2.8825 BFGS: 31 15:07:09 -116.534533 2.7882 BFGS: 32 15:07:09 -116.706727 2.6969 BFGS: 33 15:07:09 -116.872751 2.6086 BFGS: 34 15:07:09 -117.032833 2.5235 BFGS: 35 15:07:09 -117.187203 2.4415 BFGS: 36 15:07:09 -117.336090 2.3625 BFGS: 37 15:07:09 -117.479714 2.2865 BFGS: 38 15:07:09 -117.618274 2.2131 BFGS: 39 15:07:09 -117.751947 2.1421 BFGS: 40 15:07:09 -117.880881 2.0732 BFGS: 41 15:07:09 -118.005192 2.0060 BFGS: 42 15:07:09 -118.124978 1.9404 BFGS: 43 15:07:09 -118.240320 1.8763 BFGS: 44 15:07:09 -118.351295 1.8135 BFGS: 45 15:07:09 -118.457932 1.7521 BFGS: 46 15:07:09 -118.560435 1.6982 BFGS: 47 15:07:09 -118.659087 1.6462 BFGS: 48 15:07:09 -118.754005 1.5970 BFGS: 49 15:07:09 -118.845416 1.5509 BFGS: 50 15:07:09 -118.933427 1.5058 BFGS: 51 15:07:09 -119.018125 1.4618 BFGS: 52 15:07:09 -119.099593 1.4189 BFGS: 53 15:07:09 -119.177915 1.3770 BFGS: 54 15:07:09 -119.253175 1.3361 BFGS: 55 15:07:09 -119.325456 1.2962 BFGS: 56 15:07:09 -119.394802 1.2573 BFGS: 57 15:07:09 -119.461255 1.2192 BFGS: 58 15:07:09 -119.524905 1.1821 BFGS: 59 15:07:09 -119.585853 1.1459 BFGS: 60 15:07:09 -119.644197 1.1105 BFGS: 61 15:07:09 -119.700036 1.0761 BFGS: 62 15:07:09 -119.753468 1.0424 BFGS: 63 15:07:09 -119.804542 1.0056 BFGS: 64 15:07:09 -119.853203 0.9682 BFGS: 65 15:07:09 -119.899902 0.9358 BFGS: 66 15:07:09 -119.944822 0.9049 BFGS: 67 15:07:09 -119.988282 0.8784 BFGS: 68 15:07:09 -120.030493 0.8529 BFGS: 69 15:07:09 -120.071523 0.8284 BFGS: 70 15:07:09 -120.111445 0.8048 BFGS: 71 15:07:09 -120.150324 0.7820 BFGS: 72 15:07:09 -120.188222 0.7601 BFGS: 73 15:07:09 -120.225196 0.7389 BFGS: 74 15:07:09 -120.261298 0.7186 BFGS: 75 15:07:10 -120.296575 0.6990 BFGS: 76 15:07:10 -120.331072 0.6800 BFGS: 77 15:07:10 -120.364829 0.6618 BFGS: 78 15:07:10 -120.397885 0.6442 BFGS: 79 15:07:10 -120.430274 0.6273 BFGS: 80 15:07:10 -120.462029 0.6109 BFGS: 81 15:07:10 -120.493181 0.5951 BFGS: 82 15:07:10 -120.523758 0.5799 BFGS: 83 15:07:10 -120.553787 0.5652 BFGS: 84 15:07:10 -120.583293 0.5510 BFGS: 85 15:07:10 -120.612298 0.5374 BFGS: 86 15:07:10 -120.640825 0.5242 BFGS: 87 15:07:10 -120.668892 0.5114 BFGS: 88 15:07:10 -120.696520 0.4991 BFGS: 89 15:07:10 -120.723724 0.4872 BFGS: 90 15:07:10 -120.750521 0.4757 BFGS: 91 15:07:10 -120.776924 0.4646 BFGS: 92 15:07:10 -120.802948 0.4538 BFGS: 93 15:07:10 -120.828535 0.4389 BFGS: 94 15:07:10 -120.852853 0.4121 BFGS: 95 15:07:10 -120.875617 0.3855 BFGS: 96 15:07:10 -120.896872 0.3594 BFGS: 97 15:07:10 -120.916664 0.3498 BFGS: 98 15:07:10 -120.935038 0.3563 BFGS: 99 15:07:10 -120.952043 0.3618 BFGS: 100 15:07:10 -120.967730 0.3660 BFGS: 101 15:07:10 -120.982149 0.3688 BFGS: 102 15:07:10 -120.995356 0.3700 BFGS: 103 15:07:10 -121.007663 0.3694 BFGS: 104 15:07:10 -121.019291 0.3679 BFGS: 105 15:07:10 -121.030258 0.3653 BFGS: 106 15:07:10 -121.040594 0.3617 BFGS: 107 15:07:10 -121.050328 0.3569 BFGS: 108 15:07:10 -121.059485 0.3509 BFGS: 109 15:07:10 -121.068092 0.3434 BFGS: 110 15:07:10 -121.076170 0.3344 BFGS: 111 15:07:10 -121.083741 0.3238 BFGS: 112 15:07:10 -121.090821 0.3114 BFGS: 113 15:07:10 -121.097423 0.2970 BFGS: 114 15:07:10 -121.103553 0.2805 BFGS: 115 15:07:10 -121.109214 0.2617 BFGS: 116 15:07:10 -121.114399 0.2402 BFGS: 117 15:07:10 -121.119094 0.2157 BFGS: 118 15:07:10 -121.123273 0.1877 BFGS: 119 15:07:10 -121.126894 0.1554 BFGS: 120 15:07:10 -121.129894 0.1176 BFGS: 121 15:07:10 -121.132174 0.0715 BFGS: 122 15:07:10 -121.133477 0.0577 BFGS: 123 15:07:10 -121.133913 0.0532 BFGS: 124 15:07:10 -121.134757 0.0382 BFGS: 125 15:07:10 -121.134961 0.0321 BFGS: 126 15:07:10 -121.135041 0.0289 BFGS: 127 15:07:10 -121.135149 0.0263 BFGS: 128 15:07:10 -121.135430 0.0209 BFGS: 129 15:07:10 -121.135942 0.0189 BFGS: 130 15:07:10 -121.136636 0.0214 BFGS: 131 15:07:10 -121.137117 0.0169 BFGS: 132 15:07:10 -121.137268 0.0051 BFGS: 133 15:07:10 -121.137277 0.0034 BFGS: 134 15:07:10 -121.137278 0.0023 BFGS: 135 15:07:10 -121.137279 0.0008 BFGS: 136 15:07:10 -121.137279 0.0002 BFGS: 137 15:07:10 -121.137279 0.0000 BFGS: 138 15:07:10 -121.137279 0.0000 BFGS: 139 15:07:10 -121.137279 0.0000 BFGS: 140 15:07:10 -121.137279 0.0000 BFGS: 141 15:07:10 -121.137279 0.0000 Minimization converged after 141 steps. Maximum force component: 4.662759595815062e-09 eV/Angstrom Maximum stress component: 1.608496727209088e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.52759883e-33 0.00000000e+00] [1.90655660e-16 5.00000000e-01 1.16302235e-52] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.52756800e-33 5.00000000e-01] [1.90655660e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.65042649e-01 8.34957351e-01 3.88295335e-37] [1.65042649e-01 3.30085299e-01 0.00000000e+00] [6.69914701e-01 8.34957351e-01 1.91409281e-36] [8.34957351e-01 1.65042649e-01 0.00000000e+00] [8.34957351e-01 6.69914701e-01 4.18921722e-37] [3.30085299e-01 1.65042649e-01 1.62823233e-36] [3.34546788e-01 6.87419474e-33 9.02687258e-11] [1.00000000e+00 3.34546788e-01 9.02687252e-11] [6.65453212e-01 6.65453212e-01 9.02687246e-11] [1.00000000e+00 6.65453212e-01 1.00000000e+00] [6.65453212e-01 0.00000000e+00 1.00000000e+00] [3.34546788e-01 3.34546788e-01 1.00000000e+00]] cellpar = Cell([[9.317094712716175, 2.398158062342827e-17, -1.691127204537552e-36], [-4.6585473563580875, 8.068840710677883, -1.9697072977339765e-36], [-1.1963723519015554e-36, 4.975685505389657e-37, 5.745299544090351]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.03806826e-09 -2.33137980e-09 8.04918606e-47] [-1.30635255e-25 4.66275960e-09 -1.62686709e-45] [-4.03806826e-09 -2.33137980e-09 1.54637523e-45] [-4.03806826e-09 2.33137980e-09 -8.04918606e-47] [ 1.30635255e-25 -4.66275960e-09 1.62686709e-45] [ 4.03806826e-09 2.33137980e-09 -1.54637523e-45] [-2.56556032e-09 -6.60358121e-27 -7.28476495e-10] [ 1.28278016e-09 -2.22184041e-09 -7.28476495e-10] [ 1.28278016e-09 2.22184041e-09 -7.28476495e-10] [-1.28278016e-09 2.22184041e-09 7.28476495e-10] [ 2.56556032e-09 6.59297256e-27 7.28476495e-10] [-1.28278016e-09 -2.22184041e-09 7.28476495e-10]] stress = [-1.60849673e-10 -1.60849673e-10 -9.57646666e-13 1.40470561e-47 -3.35121577e-47 2.56620975e-26] energy per atom = -6.729848843494084 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP18_162_fgi_k, while relaxed is A2B_hP18_191_fgl_j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.