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 17:31:03 -105.421647 5.428787 BFGS: 1 17:31:03 -106.575846 5.541945 BFGS: 2 17:31:03 -107.300621 5.572733 BFGS: 3 17:31:03 -107.926142 5.565572 BFGS: 4 17:31:03 -108.494450 5.535620 BFGS: 5 17:31:03 -109.014660 5.489224 BFGS: 6 17:31:03 -109.493736 5.430273 BFGS: 7 17:31:03 -109.939044 5.361693 BFGS: 8 17:31:03 -110.357078 5.285018 BFGS: 9 17:31:03 -110.752600 5.202611 BFGS: 10 17:31:03 -111.129494 5.106929 BFGS: 11 17:31:03 -111.489778 5.002397 BFGS: 12 17:31:04 -111.834832 4.887484 BFGS: 13 17:31:04 -112.165504 4.771078 BFGS: 14 17:31:04 -112.483541 4.653763 BFGS: 15 17:31:04 -112.790222 4.536000 BFGS: 16 17:31:05 -113.086492 4.418155 BFGS: 17 17:31:05 -113.373059 4.300528 BFGS: 18 17:31:05 -113.650453 4.183372 BFGS: 19 17:31:05 -113.919081 4.066904 BFGS: 20 17:31:05 -114.179251 3.951318 BFGS: 21 17:31:05 -114.431205 3.836795 BFGS: 22 17:31:06 -114.675141 3.723505 BFGS: 23 17:31:06 -114.911221 3.611620 BFGS: 24 17:31:06 -115.139594 3.501309 BFGS: 25 17:31:06 -115.360397 3.392746 BFGS: 26 17:31:06 -115.573767 3.286110 BFGS: 27 17:31:06 -115.779848 3.181583 BFGS: 28 17:31:06 -115.978793 3.079351 BFGS: 29 17:31:06 -116.170766 2.979595 BFGS: 30 17:31:06 -116.355948 2.882494 BFGS: 31 17:31:06 -116.534533 2.788210 BFGS: 32 17:31:06 -116.706727 2.696884 BFGS: 33 17:31:06 -116.872751 2.608624 BFGS: 34 17:31:06 -117.032833 2.523489 BFGS: 35 17:31:06 -117.187203 2.441481 BFGS: 36 17:31:06 -117.336090 2.362528 BFGS: 37 17:31:06 -117.479714 2.286477 BFGS: 38 17:31:06 -117.618274 2.213097 BFGS: 39 17:31:06 -117.751947 2.142096 BFGS: 40 17:31:06 -117.880881 2.073164 BFGS: 41 17:31:06 -118.005192 2.006015 BFGS: 42 17:31:06 -118.124978 1.940438 BFGS: 43 17:31:06 -118.240320 1.876305 BFGS: 44 17:31:06 -118.351295 1.813542 BFGS: 45 17:31:06 -118.457932 1.752113 BFGS: 46 17:31:06 -118.560435 1.698165 BFGS: 47 17:31:06 -118.659087 1.646160 BFGS: 48 17:31:06 -118.754005 1.597008 BFGS: 49 17:31:06 -118.845416 1.550852 BFGS: 50 17:31:06 -118.933427 1.505805 BFGS: 51 17:31:06 -119.018125 1.461837 BFGS: 52 17:31:06 -119.099593 1.418921 BFGS: 53 17:31:06 -119.177915 1.377031 BFGS: 54 17:31:06 -119.253175 1.336143 BFGS: 55 17:31:06 -119.325456 1.296230 BFGS: 56 17:31:06 -119.394802 1.257266 BFGS: 57 17:31:06 -119.461255 1.219234 BFGS: 58 17:31:06 -119.524905 1.182113 BFGS: 59 17:31:06 -119.585853 1.145889 BFGS: 60 17:31:06 -119.644197 1.110546 BFGS: 61 17:31:06 -119.700036 1.076067 BFGS: 62 17:31:06 -119.753468 1.042436 BFGS: 63 17:31:06 -119.804542 1.005573 BFGS: 64 17:31:06 -119.853203 0.968156 BFGS: 65 17:31:06 -119.899902 0.935761 BFGS: 66 17:31:06 -119.944822 0.904937 BFGS: 67 17:31:06 -119.988282 0.878407 BFGS: 68 17:31:06 -120.030493 0.852917 BFGS: 69 17:31:06 -120.071523 0.828384 BFGS: 70 17:31:06 -120.111445 0.804758 BFGS: 71 17:31:06 -120.150324 0.781999 BFGS: 72 17:31:06 -120.188222 0.760073 BFGS: 73 17:31:06 -120.225196 0.738946 BFGS: 74 17:31:06 -120.261298 0.718585 BFGS: 75 17:31:06 -120.296575 0.698960 BFGS: 76 17:31:06 -120.331072 0.680042 BFGS: 77 17:31:06 -120.364829 0.661804 BFGS: 78 17:31:06 -120.397885 0.644219 BFGS: 79 17:31:06 -120.430274 0.627260 BFGS: 80 17:31:06 -120.462029 0.610904 BFGS: 81 17:31:07 -120.493181 0.595127 BFGS: 82 17:31:07 -120.523758 0.579905 BFGS: 83 17:31:07 -120.553787 0.565219 BFGS: 84 17:31:07 -120.583293 0.551045 BFGS: 85 17:31:07 -120.612298 0.537364 BFGS: 86 17:31:07 -120.640825 0.524157 BFGS: 87 17:31:07 -120.668892 0.511404 BFGS: 88 17:31:07 -120.696520 0.499087 BFGS: 89 17:31:07 -120.723724 0.487188 BFGS: 90 17:31:07 -120.750521 0.475690 BFGS: 91 17:31:07 -120.776924 0.464576 BFGS: 92 17:31:07 -120.802948 0.453829 BFGS: 93 17:31:07 -120.828535 0.438921 BFGS: 94 17:31:07 -120.852853 0.412056 BFGS: 95 17:31:07 -120.875617 0.385547 BFGS: 96 17:31:07 -120.896872 0.359392 BFGS: 97 17:31:07 -120.916664 0.349758 BFGS: 98 17:31:07 -120.935038 0.356340 BFGS: 99 17:31:07 -120.952043 0.361785 BFGS: 100 17:31:07 -120.967730 0.365969 BFGS: 101 17:31:07 -120.982149 0.368752 BFGS: 102 17:31:07 -120.995356 0.369969 BFGS: 103 17:31:07 -121.007663 0.369425 BFGS: 104 17:31:07 -121.019291 0.367884 BFGS: 105 17:31:07 -121.030258 0.365346 BFGS: 106 17:31:08 -121.040594 0.361726 BFGS: 107 17:31:08 -121.050328 0.356929 BFGS: 108 17:31:08 -121.059485 0.350852 BFGS: 109 17:31:08 -121.068092 0.343385 BFGS: 110 17:31:08 -121.076170 0.334408 BFGS: 111 17:31:08 -121.083741 0.323791 BFGS: 112 17:31:08 -121.090821 0.311387 BFGS: 113 17:31:08 -121.097423 0.297032 BFGS: 114 17:31:08 -121.103553 0.280537 BFGS: 115 17:31:08 -121.109214 0.261678 BFGS: 116 17:31:09 -121.114399 0.240175 BFGS: 117 17:31:09 -121.119094 0.215671 BFGS: 118 17:31:09 -121.123273 0.187669 BFGS: 119 17:31:09 -121.126894 0.155418 BFGS: 120 17:31:10 -121.129894 0.117623 BFGS: 121 17:31:10 -121.132174 0.071468 BFGS: 122 17:31:10 -121.133477 0.057704 BFGS: 123 17:31:11 -121.133913 0.053204 BFGS: 124 17:31:11 -121.134757 0.038209 BFGS: 125 17:31:11 -121.134961 0.032136 BFGS: 126 17:31:11 -121.135041 0.028854 BFGS: 127 17:31:11 -121.135149 0.026307 BFGS: 128 17:31:11 -121.135430 0.020942 BFGS: 129 17:31:11 -121.135942 0.018944 BFGS: 130 17:31:11 -121.136636 0.021413 BFGS: 131 17:31:12 -121.137117 0.016860 BFGS: 132 17:31:12 -121.137268 0.005127 BFGS: 133 17:31:12 -121.137277 0.003416 BFGS: 134 17:31:12 -121.137278 0.002261 BFGS: 135 17:31:12 -121.137279 0.000781 BFGS: 136 17:31:12 -121.137279 0.000202 BFGS: 137 17:31:12 -121.137279 0.000028 BFGS: 138 17:31:12 -121.137279 0.000004 BFGS: 139 17:31:12 -121.137279 0.000000 BFGS: 140 17:31:12 -121.137279 0.000000 BFGS: 141 17:31:12 -121.137279 0.000000 Minimization converged after 141 steps. Maximum force component: 4.662764668371541e-09 eV/Angstrom Maximum stress component: 1.6084851692682808e-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 1.01442110e-34 0.00000000e+00] [1.00000000e+00 5.00000000e-01 3.63444484e-53] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.01514544e-34 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.65042649e-01 8.34957351e-01 2.12668552e-36] [1.65042649e-01 3.30085299e-01 2.98132468e-36] [6.69914701e-01 8.34957351e-01 0.00000000e+00] [8.34957351e-01 1.65042649e-01 0.00000000e+00] [8.34957351e-01 6.69914701e-01 1.72261960e-36] [3.30085299e-01 1.65042649e-01 4.18965222e-37] [3.34546788e-01 1.31158681e-32 9.02685858e-11] [1.00000000e+00 3.34546788e-01 9.02685850e-11] [6.65453212e-01 6.65453212e-01 9.02685843e-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, 5.238858800123461e-19, 2.120234557948982e-37], [-4.6585473563580875, 8.068840710677888, 4.975389280656323e-37], [6.5259114734473505e-37, -1.1689204424080089e-36, 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] [ 4.03807265e-09 -2.33138233e-09 -8.24958321e-47] [ 3.22970684e-25 4.66276467e-09 3.48775589e-46] [-4.03807265e-09 -2.33138233e-09 -2.66279757e-46] [-4.03807265e-09 2.33138233e-09 8.24958321e-47] [ 5.72302129e-25 -4.66276467e-09 -3.48775589e-46] [ 4.03807265e-09 2.33138233e-09 2.66279757e-46] [-2.56568257e-09 -1.44264378e-28 -7.28475516e-10] [ 1.28284129e-09 -2.22194629e-09 -7.28475516e-10] [ 1.28284129e-09 2.22194629e-09 -7.28475516e-10] [-1.28284129e-09 2.22194629e-09 7.28475516e-10] [ 2.56568257e-09 1.44264378e-28 7.28475516e-10] [-1.28284129e-09 -2.22194629e-09 7.28475516e-10]] stress = [-1.60848517e-10 -1.60848517e-10 -9.57610737e-13 4.43144528e-35 1.53509767e-34 -8.79319943e-27] energy per atom = -6.729848843494086 =============================================== 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.