element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 17:32:58 -50.956369 1.743183 BFGS: 1 17:32:58 -51.575618 1.480882 BFGS: 2 17:32:59 -52.279729 0.880417 BFGS: 3 17:32:59 -52.470110 0.395085 BFGS: 4 17:32:59 -52.521250 0.344802 BFGS: 5 17:33:00 -52.637970 0.246518 BFGS: 6 17:33:00 -52.646722 0.230921 BFGS: 7 17:33:01 -52.695890 0.190333 BFGS: 8 17:33:01 -52.723580 0.208117 BFGS: 9 17:33:01 -52.747577 0.166857 BFGS: 10 17:33:01 -52.758187 0.131098 BFGS: 11 17:33:02 -52.767928 0.104221 BFGS: 12 17:33:02 -52.777925 0.107446 BFGS: 13 17:33:02 -52.784391 0.103533 BFGS: 14 17:33:02 -52.788351 0.091901 BFGS: 15 17:33:02 -52.792586 0.083875 BFGS: 16 17:33:02 -52.798620 0.097936 BFGS: 17 17:33:03 -52.804219 0.073190 BFGS: 18 17:33:03 -52.806890 0.061321 BFGS: 19 17:33:03 -52.807711 0.064423 BFGS: 20 17:33:03 -52.808293 0.066083 BFGS: 21 17:33:04 -52.809460 0.066860 BFGS: 22 17:33:04 -52.811440 0.064538 BFGS: 23 17:33:04 -52.814364 0.074821 BFGS: 24 17:33:04 -52.817657 0.072254 BFGS: 25 17:33:04 -52.820667 0.076825 BFGS: 26 17:33:04 -52.823011 0.068297 BFGS: 27 17:33:05 -52.824664 0.048962 BFGS: 28 17:33:05 -52.825864 0.040816 BFGS: 29 17:33:05 -52.826985 0.046652 BFGS: 30 17:33:05 -52.828429 0.048573 BFGS: 31 17:33:05 -52.830199 0.045156 BFGS: 32 17:33:06 -52.831640 0.036285 BFGS: 33 17:33:06 -52.832351 0.029435 BFGS: 34 17:33:06 -52.832778 0.027722 BFGS: 35 17:33:06 -52.833385 0.030253 BFGS: 36 17:33:07 -52.834246 0.034879 BFGS: 37 17:33:07 -52.834997 0.024217 BFGS: 38 17:33:07 -52.835272 0.008083 BFGS: 39 17:33:07 -52.835309 0.004940 BFGS: 40 17:33:08 -52.835311 0.004624 BFGS: 41 17:33:08 -52.835311 0.004540 BFGS: 42 17:33:08 -52.835314 0.004265 BFGS: 43 17:33:08 -52.835318 0.003850 BFGS: 44 17:33:08 -52.835330 0.003634 BFGS: 45 17:33:09 -52.835354 0.005136 BFGS: 46 17:33:09 -52.835387 0.005234 BFGS: 47 17:33:09 -52.835411 0.003011 BFGS: 48 17:33:09 -52.835418 0.000723 BFGS: 49 17:33:10 -52.835419 0.000063 BFGS: 50 17:33:10 -52.835419 0.000005 BFGS: 51 17:33:10 -52.835419 0.000000 BFGS: 52 17:33:10 -52.835419 0.000000 BFGS: 53 17:33:10 -52.835419 0.000000 BFGS: 54 17:33:11 -52.835419 0.000000 Minimization converged after 54 steps. Maximum force component: 3.1913810007606444e-09 eV/Angstrom Maximum stress component: 4.329424038569132e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.93742134e-01 8.06257866e-01 0.00000000e+00] [1.93742134e-01 3.87484268e-01 0.00000000e+00] [6.12515732e-01 8.06257866e-01 0.00000000e+00] [8.06257866e-01 1.93742134e-01 0.00000000e+00] [8.06257866e-01 6.12515732e-01 4.18867629e-36] [3.87484268e-01 1.93742134e-01 4.10953284e-35] [4.25630339e-01 5.74369661e-01 0.00000000e+00] [4.25630339e-01 8.51260678e-01 1.04078372e-35] [1.48739322e-01 5.74369661e-01 2.07633879e-35] [5.74369661e-01 4.25630339e-01 2.69276381e-35] [5.74369661e-01 1.48739322e-01 0.00000000e+00] [8.51260678e-01 4.25630339e-01 0.00000000e+00] [2.49283964e-01 7.50716036e-01 5.00000000e-01] [2.49283964e-01 4.98567928e-01 5.00000000e-01] [5.01432072e-01 7.50716036e-01 5.00000000e-01] [7.50716036e-01 2.49283964e-01 5.00000000e-01] [7.50716036e-01 5.01432072e-01 5.00000000e-01] [4.98567928e-01 2.49283964e-01 5.00000000e-01] [6.37774190e-01 5.61327043e-34 3.32947857e-01] [1.00000000e+00 6.37774190e-01 3.32947857e-01] [3.62225810e-01 3.62225810e-01 3.32947857e-01] [1.00000000e+00 3.62225810e-01 6.67052143e-01] [3.62225810e-01 0.00000000e+00 6.67052143e-01] [6.37774190e-01 6.37774190e-01 6.67052143e-01] [5.47377373e-01 8.55320585e-01 2.28841451e-01] [1.44679415e-01 6.92056788e-01 2.28841451e-01] [3.07943212e-01 4.52622627e-01 2.28841451e-01] [1.44679415e-01 4.52622627e-01 7.71158549e-01] [3.07943212e-01 8.55320585e-01 7.71158549e-01] [5.47377373e-01 6.92056788e-01 7.71158549e-01] [4.52622627e-01 1.44679415e-01 7.71158549e-01] [8.55320585e-01 3.07943212e-01 7.71158549e-01] [6.92056788e-01 5.47377373e-01 7.71158549e-01] [8.55320585e-01 5.47377373e-01 2.28841451e-01] [6.92056788e-01 1.44679415e-01 2.28841451e-01] [4.52622627e-01 3.07943212e-01 2.28841451e-01]] cellpar = Cell([[11.884833758500701, 4.756214451940904e-18, 4.058714356886583e-37], [-5.9424168792503504, 10.292567954616498, 4.2263188421082735e-36], [8.410900861273715e-37, 8.803005038841284e-37, 4.478634461215479]]) forces = [[-1.17525527e-09 6.78533949e-10 -4.41627454e-31] [-1.33587643e-25 -1.35706790e-09 -3.68022879e-31] [ 1.17525527e-09 6.78533949e-10 -2.94418303e-31] [ 1.17525527e-09 -6.78533949e-10 -2.51861661e-46] [ 3.01900668e-26 1.35706790e-09 -2.94418303e-31] [-1.17525527e-09 -6.78533949e-10 1.17767321e-30] [ 8.91188410e-10 -5.14527868e-10 -1.90985055e-46] [-8.06794522e-26 1.02905574e-09 4.42838933e-46] [-8.91188410e-10 -5.14527868e-10 -2.51853878e-46] [-8.91188410e-10 5.14527868e-10 1.90985055e-46] [ 8.06794522e-26 -1.02905574e-09 -4.42838933e-46] [ 8.91188410e-10 5.14527868e-10 2.51853878e-46] [-2.51142973e-09 1.44997463e-09 1.47209151e-31] [-6.99044680e-26 -2.89994926e-09 7.36045757e-32] [ 2.51142973e-09 1.44997463e-09 -1.47209151e-31] [ 2.51142973e-09 -1.44997463e-09 -1.84011439e-31] [ 6.99044680e-26 2.89994926e-09 1.24795032e-45] [-2.51142973e-09 -1.44997463e-09 3.68022879e-32] [-1.16706532e-10 -4.67050113e-29 -2.75663013e-09] [ 5.83532661e-11 -1.01070822e-10 -2.75663013e-09] [ 5.83532661e-11 1.01070822e-10 -2.75663013e-09] [-5.83532661e-11 1.01070822e-10 2.75663013e-09] [ 1.16706532e-10 4.67050113e-29 2.75663013e-09] [-5.83532661e-11 -1.01070822e-10 2.75663013e-09] [-3.19138100e-09 3.90624712e-11 2.38512907e-09] [ 1.56186141e-09 -2.78334826e-09 2.38512907e-09] [ 1.62951959e-09 2.74428578e-09 2.38512907e-09] [-1.62951959e-09 2.74428578e-09 -2.38512907e-09] [ 3.19138100e-09 3.90624712e-11 -2.38512907e-09] [-1.56186141e-09 -2.78334826e-09 -2.38512907e-09] [ 3.19138100e-09 -3.90624712e-11 -2.38512907e-09] [-1.56186141e-09 2.78334826e-09 -2.38512907e-09] [-1.62951959e-09 -2.74428578e-09 -2.38512907e-09] [ 1.62951959e-09 -2.74428578e-09 2.38512907e-09] [-3.19138100e-09 -3.90624712e-11 2.38512907e-09] [ 1.56186141e-09 2.78334826e-09 2.38512907e-09]] stress = [ 4.20584436e-11 4.20584436e-11 4.32942404e-11 3.56524875e-34 1.23503839e-33 -1.73350405e-26] energy per atom = -1.467650517426514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0