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