element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.2251', '2.2473469', '0.72120572', '0.22977369', '0.06119285', '0.19127292', '0.46332022', '0.58175812', '0.32669546', '0.41908357', '0.31660827'] Parameter values for parameter set 1: ['10.1231', '2.0576997', '0.27983916', '0.29908693', '0.60446046', '0.54793965', '0.96665853', '0.70889137', '0.64920558', '0.58997047', '0.80334186'] 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 = [[0.27879428 0.25 0.125 ] [0.22977369 0.22977369 0. ] [0. 0.81119285 0.31627292] [0. 0.21332022 0.70675812] [0.32669546 0.16908357 0.44160827]] spacegroup = 141 cell = [[9.2251, 0, 0], [0, 9.2251, 0], [0, 0, 20.732]] ========================================= Step Time Energy fmax BFGS: 0 12:17:37 -147.826896 0.326694 BFGS: 1 12:17:37 -147.893329 0.293479 BFGS: 2 12:17:37 -148.069605 0.135982 BFGS: 3 12:17:38 -148.081035 0.136073 BFGS: 4 12:17:38 -148.148507 0.140655 BFGS: 5 12:17:38 -148.155939 0.143232 BFGS: 6 12:17:39 -148.169806 0.148513 BFGS: 7 12:17:39 -148.189073 0.155174 BFGS: 8 12:17:40 -148.217321 0.164203 BFGS: 9 12:17:40 -148.238441 0.170080 BFGS: 10 12:17:40 -148.250030 0.171064 BFGS: 11 12:17:41 -148.259360 0.170878 BFGS: 12 12:17:41 -148.269749 0.171514 BFGS: 13 12:17:41 -148.278970 0.173675 BFGS: 14 12:17:42 -148.286238 0.176299 BFGS: 15 12:17:42 -148.293826 0.178536 BFGS: 16 12:17:43 -148.303678 0.179744 BFGS: 17 12:17:43 -148.314252 0.178724 BFGS: 18 12:17:43 -148.322718 0.175297 BFGS: 19 12:17:44 -148.327033 0.172170 BFGS: 20 12:17:44 -148.331762 0.168667 BFGS: 21 12:17:45 -148.340134 0.162909 BFGS: 22 12:17:45 -148.348638 0.157921 BFGS: 23 12:17:45 -148.357385 0.153306 BFGS: 24 12:17:46 -148.366182 0.148732 BFGS: 25 12:17:46 -148.374850 0.144059 BFGS: 26 12:17:46 -148.383303 0.139222 BFGS: 27 12:17:47 -148.391491 0.134193 BFGS: 28 12:17:47 -148.399373 0.128971 BFGS: 29 12:17:48 -148.406911 0.123565 BFGS: 30 12:17:48 -148.414066 0.117987 BFGS: 31 12:17:48 -148.420798 0.112251 BFGS: 32 12:17:49 -148.427068 0.106377 BFGS: 33 12:17:49 -148.432847 0.100379 BFGS: 34 12:17:49 -148.438107 0.094266 BFGS: 35 12:17:50 -148.442836 0.088057 BFGS: 36 12:17:50 -148.447035 0.081770 BFGS: 37 12:17:50 -148.450727 0.075427 BFGS: 38 12:17:51 -148.453959 0.069055 BFGS: 39 12:17:51 -148.456815 0.062688 BFGS: 40 12:17:51 -148.459426 0.056375 BFGS: 41 12:17:52 -148.461977 0.050180 BFGS: 42 12:17:52 -148.464694 0.050959 BFGS: 43 12:17:52 -148.467810 0.054475 BFGS: 44 12:17:53 -148.471517 0.056934 BFGS: 45 12:17:53 -148.475949 0.058152 BFGS: 46 12:17:53 -148.481170 0.064737 BFGS: 47 12:17:54 -148.487180 0.070523 BFGS: 48 12:17:54 -148.493909 0.074145 BFGS: 49 12:17:55 -148.501189 0.075042 BFGS: 50 12:17:55 -148.508732 0.072477 BFGS: 51 12:17:55 -148.516127 0.065390 BFGS: 52 12:17:56 -148.522724 0.052908 BFGS: 53 12:17:56 -148.527425 0.062883 BFGS: 54 12:17:56 -148.529525 0.060869 BFGS: 55 12:17:57 -148.533870 0.044781 BFGS: 56 12:17:57 -148.535365 0.033455 BFGS: 57 12:17:57 -148.537443 0.032605 BFGS: 58 12:17:58 -148.539608 0.031668 BFGS: 59 12:17:58 -148.541299 0.033726 BFGS: 60 12:17:59 -148.542879 0.033014 BFGS: 61 12:17:59 -148.544413 0.029683 BFGS: 62 12:17:59 -148.545883 0.027771 BFGS: 63 12:18:00 -148.547465 0.026397 BFGS: 64 12:18:00 -148.549403 0.019091 BFGS: 65 12:18:00 -148.550247 0.015548 BFGS: 66 12:18:01 -148.550457 0.016018 BFGS: 67 12:18:01 -148.550524 0.015329 BFGS: 68 12:18:01 -148.550570 0.015403 BFGS: 69 12:18:02 -148.550598 0.015767 BFGS: 70 12:18:02 -148.550631 0.015946 BFGS: 71 12:18:02 -148.550699 0.016057 BFGS: 72 12:18:03 -148.550869 0.016078 BFGS: 73 12:18:03 -148.551296 0.015846 BFGS: 74 12:18:03 -148.551941 0.015317 BFGS: 75 12:18:04 -148.552816 0.014527 BFGS: 76 12:18:04 -148.553904 0.014991 BFGS: 77 12:18:04 -148.555170 0.015302 BFGS: 78 12:18:04 -148.556566 0.014942 BFGS: 79 12:18:05 -148.557991 0.013926 BFGS: 80 12:18:05 -148.559241 0.012418 BFGS: 81 12:18:05 -148.560294 0.010496 BFGS: 82 12:18:06 -148.561128 0.008201 BFGS: 83 12:18:06 -148.561717 0.005537 BFGS: 84 12:18:06 -148.562032 0.002339 BFGS: 85 12:18:07 -148.562068 0.000576 BFGS: 86 12:18:07 -148.562072 0.000336 BFGS: 87 12:18:08 -148.562074 0.000040 BFGS: 88 12:18:08 -148.562074 0.000013 BFGS: 89 12:18:08 -148.562074 0.000001 BFGS: 90 12:18:09 -148.562074 0.000000 BFGS: 91 12:18:09 -148.562074 0.000000 BFGS: 92 12:18:09 -148.562074 0.000000 BFGS: 93 12:18:10 -148.562074 0.000000 Minimization converged after 93 steps. Maximum force component: 6.239612960413555e-09 eV/Angstrom Maximum stress component: 1.1104553994493852e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.90335968e-01 2.50000000e-01 1.25000000e-01] [2.09664032e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 7.90335968e-01 3.75000000e-01] [7.50000000e-01 7.09664032e-01 8.75000000e-01] [7.09664032e-01 2.50000000e-01 1.25000000e-01] [7.90335968e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 7.09664032e-01 8.75000000e-01] [2.50000000e-01 7.90335968e-01 3.75000000e-01] [7.90335968e-01 7.50000000e-01 6.25000000e-01] [7.09664032e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.90335968e-01 8.75000000e-01] [2.50000000e-01 2.09664032e-01 3.75000000e-01] [2.09664032e-01 7.50000000e-01 6.25000000e-01] [2.90335968e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 2.09664032e-01 3.75000000e-01] [7.50000000e-01 2.90335968e-01 8.75000000e-01] [2.22536610e-01 2.22536610e-01 0.00000000e+00] [2.77463390e-01 2.77463390e-01 5.00000000e-01] [7.77463390e-01 7.22536610e-01 2.50000000e-01] [7.22536610e-01 7.77463390e-01 7.50000000e-01] [2.77463390e-01 2.22536610e-01 7.50000000e-01] [2.22536610e-01 2.77463390e-01 2.50000000e-01] [7.22536610e-01 7.22536610e-01 5.00000000e-01] [7.77463390e-01 7.77463390e-01 0.00000000e+00] [7.77463390e-01 2.77463390e-01 2.50000000e-01] [7.22536610e-01 2.22536610e-01 7.50000000e-01] [2.22536610e-01 7.77463390e-01 4.90646268e-33] [2.77463390e-01 7.22536610e-01 5.00000000e-01] [7.22536610e-01 2.77463390e-01 5.00000000e-01] [7.77463390e-01 2.22536610e-01 0.00000000e+00] [2.77463390e-01 7.77463390e-01 7.50000000e-01] [2.22536610e-01 7.22536610e-01 2.50000000e-01] [0.00000000e+00 8.13380894e-01 3.19885885e-01] [5.00000000e-01 6.86619106e-01 8.19885885e-01] [1.86619106e-01 5.00000000e-01 5.69885885e-01] [3.13380894e-01 0.00000000e+00 6.98858852e-02] [5.00000000e-01 8.13380894e-01 4.30114115e-01] [3.09038509e-32 6.86619106e-01 9.30114115e-01] [3.13380894e-01 5.00000000e-01 1.80114115e-01] [1.86619106e-01 1.50678269e-31 6.80114115e-01] [8.13380894e-01 4.30509340e-32 6.80114115e-01] [6.86619106e-01 5.00000000e-01 1.80114115e-01] [6.86619106e-01 0.00000000e+00 6.98858852e-02] [8.13380894e-01 5.00000000e-01 5.69885885e-01] [5.00000000e-01 3.13380894e-01 8.19885885e-01] [0.00000000e+00 1.86619106e-01 3.19885885e-01] [1.56553206e-32 3.13380894e-01 9.30114115e-01] [5.00000000e-01 1.86619106e-01 4.30114115e-01] [0.00000000e+00 2.04421049e-01 7.11711923e-01] [5.00000000e-01 2.95578951e-01 2.11711923e-01] [7.95578951e-01 5.00000000e-01 9.61711923e-01] [7.04421049e-01 0.00000000e+00 4.61711923e-01] [5.00000000e-01 2.04421049e-01 3.82880774e-02] [8.12833117e-34 2.95578951e-01 5.38288077e-01] [7.04421049e-01 5.00000000e-01 7.88288077e-01] [7.95578951e-01 0.00000000e+00 2.88288077e-01] [2.04421049e-01 0.00000000e+00 2.88288077e-01] [2.95578951e-01 5.00000000e-01 7.88288077e-01] [2.95578951e-01 0.00000000e+00 4.61711923e-01] [2.04421049e-01 5.00000000e-01 9.61711923e-01] [5.00000000e-01 7.04421049e-01 2.11711923e-01] [0.00000000e+00 7.95578951e-01 7.11711923e-01] [2.18321684e-32 7.04421049e-01 5.38288077e-01] [5.00000000e-01 7.95578951e-01 3.82880774e-02] [3.28956298e-01 1.66892091e-01 4.42991269e-01] [1.71043702e-01 3.33107909e-01 9.42991269e-01] [8.33107909e-01 8.28956298e-01 6.92991269e-01] [6.66892091e-01 6.71043702e-01 1.92991269e-01] [1.71043702e-01 1.66892091e-01 3.07008731e-01] [3.28956298e-01 3.33107909e-01 8.07008731e-01] [6.66892091e-01 8.28956298e-01 5.70087313e-02] [8.33107909e-01 6.71043702e-01 5.57008731e-01] [6.71043702e-01 3.33107909e-01 8.07008731e-01] [8.28956298e-01 1.66892091e-01 3.07008731e-01] [1.66892091e-01 6.71043702e-01 5.57008731e-01] [3.33107909e-01 8.28956298e-01 5.70087313e-02] [8.28956298e-01 3.33107909e-01 9.42991269e-01] [6.71043702e-01 1.66892091e-01 4.42991269e-01] [3.33107909e-01 6.71043702e-01 1.92991269e-01] [1.66892091e-01 8.28956298e-01 6.92991269e-01] [8.28956298e-01 6.66892091e-01 9.42991269e-01] [6.71043702e-01 8.33107909e-01 4.42991269e-01] [3.33107909e-01 3.28956298e-01 1.92991269e-01] [1.66892091e-01 1.71043702e-01 6.92991269e-01] [6.71043702e-01 6.66892091e-01 8.07008731e-01] [8.28956298e-01 8.33107909e-01 3.07008731e-01] [1.66892091e-01 3.28956298e-01 5.57008731e-01] [3.33107909e-01 1.71043702e-01 5.70087313e-02] [1.71043702e-01 8.33107909e-01 3.07008731e-01] [3.28956298e-01 6.66892091e-01 8.07008731e-01] [6.66892091e-01 1.71043702e-01 5.70087313e-02] [8.33107909e-01 3.28956298e-01 5.57008731e-01] [3.28956298e-01 8.33107909e-01 4.42991269e-01] [1.71043702e-01 6.66892091e-01 9.42991269e-01] [8.33107909e-01 1.71043702e-01 6.92991269e-01] [6.66892091e-01 3.28956298e-01 1.92991269e-01]] cellpar = Cell([[9.161948786233339, -2.0229222037705364e-37, -2.9213828593047194e-53], [-3.906613618365785e-37, 9.161948786233332, -7.22428115774527e-16], [-1.9390107023211715e-52, -1.6390027274211604e-15, 20.09749580027109]]) forces = [[-1.06917011e-09 -1.67976819e-47 4.95441523e-31] [ 1.06917011e-09 1.41162172e-32 -2.47720761e-31] [-8.46973033e-32 -1.06917011e-09 8.43048018e-26] [ 1.41162172e-32 1.06917011e-09 -8.43051733e-26] [ 1.06917011e-09 2.82324344e-32 -6.19301904e-32] [-1.06917011e-09 2.36068548e-47 3.40916032e-63] [ 5.64648689e-32 1.06917011e-09 -8.43049256e-26] [-5.64648689e-32 -1.06917011e-09 8.43051733e-26] [-1.06917011e-09 3.40458646e-48 2.47720761e-31] [ 1.06917011e-09 5.74956639e-48 -3.59969231e-31] [ 4.55889309e-47 -1.06917011e-09 8.43049256e-26] [-1.12929738e-31 1.06917011e-09 -8.43051733e-26] [ 1.06917011e-09 2.82324344e-32 3.09650952e-31] [-1.06917011e-09 3.37079890e-47 -1.23860381e-31] [-4.55889309e-47 1.06917011e-09 -8.43049876e-26] [ 1.55278389e-31 -1.06917011e-09 8.43052662e-26] [ 4.35517971e-10 4.35517971e-10 -3.43427279e-26] [-4.35517971e-10 -4.35517971e-10 3.43424802e-26] [-4.35517971e-10 4.35517971e-10 -3.43404984e-26] [ 4.35517971e-10 -4.35517971e-10 3.43414893e-26] [-4.35517971e-10 4.35517971e-10 -3.43396314e-26] [ 4.35517971e-10 -4.35517971e-10 3.43424802e-26] [ 4.35517971e-10 4.35517971e-10 -3.43397553e-26] [-4.35517971e-10 -4.35517971e-10 3.43402507e-26] [-4.35517971e-10 -4.35517971e-10 3.43419848e-26] [ 4.35517971e-10 4.35517971e-10 -3.43402507e-26] [ 4.35517971e-10 -4.35517971e-10 3.43403746e-26] [-4.35517971e-10 4.35517971e-10 -3.43401269e-26] [ 4.35517971e-10 -4.35517971e-10 3.43401269e-26] [-4.35517971e-10 4.35517971e-10 -3.43424802e-26] [-4.35517971e-10 -4.35517971e-10 3.43402507e-26] [ 4.35517971e-10 4.35517971e-10 -3.43419848e-26] [ 5.64648689e-31 8.65703786e-10 -4.57116596e-10] [ 4.51718951e-31 -8.65703786e-10 -4.57116596e-10] [-8.65703786e-10 3.72788140e-26 -4.57116596e-10] [ 8.65703786e-10 3.72799433e-26 -4.57116596e-10] [-3.69132188e-47 8.65703786e-10 4.57116596e-10] [ 6.77578426e-31 -8.65703786e-10 4.57116596e-10] [ 8.65703786e-10 -3.72792658e-26 4.57116596e-10] [-8.65703786e-10 -3.72790399e-26 4.57116596e-10] [ 8.65703786e-10 -3.72790399e-26 4.57116596e-10] [-8.65703786e-10 -3.72788140e-26 4.57116596e-10] [-8.65703786e-10 3.72781365e-26 -4.57116596e-10] [ 8.65703786e-10 3.72785882e-26 -4.57116596e-10] [ 1.35515685e-30 8.65703786e-10 -4.57116596e-10] [ 1.12929738e-31 -8.65703786e-10 -4.57116596e-10] [-4.51718951e-31 8.65703786e-10 4.57116596e-10] [ 4.51718951e-31 -8.65703786e-10 4.57116596e-10] [ 1.24222711e-30 -6.23961296e-09 -4.27881635e-09] [-3.38789213e-31 6.23961296e-09 -4.27881635e-09] [ 6.23961296e-09 3.48947855e-25 -4.27881635e-09] [-6.23961296e-09 3.48948984e-25 -4.27881635e-09] [-4.51718951e-31 -6.23961296e-09 4.27881635e-09] [ 3.38789213e-31 6.23961296e-09 4.27881635e-09] [-6.23961296e-09 -3.48947629e-25 4.27881635e-09] [ 6.23961296e-09 -3.48948758e-25 4.27881635e-09] [-6.23961296e-09 -3.48949210e-25 4.27881635e-09] [ 6.23961296e-09 -3.48948081e-25 4.27881635e-09] [ 6.23961296e-09 3.48948758e-25 -4.27881635e-09] [-6.23961296e-09 3.48948758e-25 -4.27881635e-09] [ 5.64648689e-31 -6.23961296e-09 -4.27881635e-09] [-4.51718951e-31 6.23961296e-09 -4.27881635e-09] [ 2.66054281e-46 -6.23961296e-09 4.27881635e-09] [ 4.51718951e-31 6.23961296e-09 4.27881635e-09] [-5.10625544e-09 -1.24775509e-09 4.80479670e-09] [ 5.10625544e-09 1.24775509e-09 4.80479670e-09] [ 1.24775509e-09 -5.10625544e-09 4.80479670e-09] [-1.24775509e-09 5.10625544e-09 4.80479670e-09] [ 5.10625544e-09 -1.24775509e-09 -4.80479670e-09] [-5.10625544e-09 1.24775509e-09 -4.80479670e-09] [-1.24775509e-09 -5.10625544e-09 -4.80479670e-09] [ 1.24775509e-09 5.10625544e-09 -4.80479670e-09] [ 5.10625544e-09 1.24775509e-09 -4.80479670e-09] [-5.10625544e-09 -1.24775509e-09 -4.80479670e-09] [-1.24775509e-09 5.10625544e-09 -4.80479670e-09] [ 1.24775509e-09 -5.10625544e-09 -4.80479670e-09] [-5.10625544e-09 1.24775509e-09 4.80479670e-09] [ 5.10625544e-09 -1.24775509e-09 4.80479670e-09] [ 1.24775509e-09 5.10625544e-09 4.80479670e-09] [-1.24775509e-09 -5.10625544e-09 4.80479670e-09] [-5.10625544e-09 -1.24775509e-09 4.80479670e-09] [ 5.10625544e-09 1.24775509e-09 4.80479670e-09] [ 1.24775509e-09 -5.10625544e-09 4.80479670e-09] [-1.24775509e-09 5.10625544e-09 4.80479670e-09] [ 5.10625544e-09 -1.24775509e-09 -4.80479670e-09] [-5.10625544e-09 1.24775509e-09 -4.80479670e-09] [-1.24775509e-09 -5.10625544e-09 -4.80479670e-09] [ 1.24775509e-09 5.10625544e-09 -4.80479670e-09] [ 5.10625544e-09 1.24775509e-09 -4.80479670e-09] [-5.10625544e-09 -1.24775509e-09 -4.80479670e-09] [-1.24775509e-09 5.10625544e-09 -4.80479670e-09] [ 1.24775509e-09 -5.10625544e-09 -4.80479670e-09] [-5.10625544e-09 1.24775509e-09 4.80479670e-09] [ 5.10625544e-09 -1.24775509e-09 4.80479670e-09] [ 1.24775509e-09 5.10625544e-09 4.80479670e-09] [-1.24775509e-09 -5.10625544e-09 4.80479670e-09]] stress = [ 1.06844371e-10 1.06844371e-10 1.11045540e-10 2.67632941e-25 -4.12438737e-63 6.14248854e-64] energy per atom = -1.5475216012330932 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.72016084 0.25 0.125 ] [0.29908693 0.29908693 0. ] [0. 0.35446046 0.67293965] [0. 0.71665853 0.83389137] [0.14920558 0.83997047 0.42834186]] spacegroup = 141 cell = [[10.1231, 0, 0], [0, 10.1231, 0], [0, 0, 20.8303]] ========================================= Step Time Energy fmax BFGS: 0 12:19:00 -145.396174 0.984145 BFGS: 1 12:19:00 -146.120038 0.768198 BFGS: 2 12:19:01 -146.885994 0.199566 BFGS: 3 12:19:01 -146.914406 0.181385 BFGS: 4 12:19:01 -147.076652 0.166545 BFGS: 5 12:19:01 -147.090756 0.149286 BFGS: 6 12:19:01 -147.141663 0.088791 BFGS: 7 12:19:02 -147.148059 0.085102 BFGS: 8 12:19:02 -147.159011 0.078870 BFGS: 9 12:19:02 -147.167198 0.069838 BFGS: 10 12:19:02 -147.174489 0.050424 BFGS: 11 12:19:02 -147.176874 0.041027 BFGS: 12 12:19:03 -147.178655 0.041753 BFGS: 13 12:19:03 -147.181510 0.045941 BFGS: 14 12:19:03 -147.185572 0.050759 BFGS: 15 12:19:03 -147.188849 0.054397 BFGS: 16 12:19:04 -147.190138 0.057308 BFGS: 17 12:19:04 -147.190484 0.057801 BFGS: 18 12:19:04 -147.190801 0.057961 BFGS: 19 12:19:04 -147.191442 0.058245 BFGS: 20 12:19:05 -147.192332 0.058676 BFGS: 21 12:19:05 -147.193266 0.059027 BFGS: 22 12:19:05 -147.193982 0.058884 BFGS: 23 12:19:05 -147.194561 0.058131 BFGS: 24 12:19:06 -147.195083 0.056829 BFGS: 25 12:19:06 -147.195507 0.055366 BFGS: 26 12:19:06 -147.195832 0.054205 BFGS: 27 12:19:06 -147.196206 0.053116 BFGS: 28 12:19:07 -147.196920 0.051356 BFGS: 29 12:19:07 -147.198358 0.048028 BFGS: 30 12:19:07 -147.199983 0.044704 BFGS: 31 12:19:07 -147.201681 0.041539 BFGS: 32 12:19:08 -147.203308 0.038447 BFGS: 33 12:19:08 -147.204694 0.039090 BFGS: 34 12:19:08 -147.205750 0.037556 BFGS: 35 12:19:08 -147.206579 0.033280 BFGS: 36 12:19:09 -147.207517 0.026688 BFGS: 37 12:19:09 -147.208972 0.026364 BFGS: 38 12:19:09 -147.210523 0.035797 BFGS: 39 12:19:09 -147.211738 0.036985 BFGS: 40 12:19:10 -147.212635 0.030950 BFGS: 41 12:19:10 -147.213841 0.024125 BFGS: 42 12:19:10 -147.214922 0.021467 BFGS: 43 12:19:10 -147.215557 0.011285 BFGS: 44 12:19:11 -147.215704 0.011531 BFGS: 45 12:19:11 -147.215722 0.011523 BFGS: 46 12:19:11 -147.215728 0.011486 BFGS: 47 12:19:12 -147.215746 0.011378 BFGS: 48 12:19:12 -147.215788 0.011186 BFGS: 49 12:19:12 -147.215899 0.010787 BFGS: 50 12:19:12 -147.216176 0.015743 BFGS: 51 12:19:13 -147.216819 0.024314 BFGS: 52 12:19:13 -147.217530 0.028855 BFGS: 53 12:19:13 -147.218319 0.031065 BFGS: 54 12:19:13 -147.219160 0.031722 BFGS: 55 12:19:14 -147.220023 0.031240 BFGS: 56 12:19:14 -147.220882 0.029880 BFGS: 57 12:19:14 -147.221711 0.027833 BFGS: 58 12:19:14 -147.222486 0.025242 BFGS: 59 12:19:15 -147.223187 0.022222 BFGS: 60 12:19:15 -147.223798 0.018857 BFGS: 61 12:19:15 -147.224307 0.015211 BFGS: 62 12:19:15 -147.224704 0.011326 BFGS: 63 12:19:16 -147.224979 0.007222 BFGS: 64 12:19:16 -147.225126 0.002886 BFGS: 65 12:19:16 -147.225149 0.000235 BFGS: 66 12:19:16 -147.225149 0.000147 BFGS: 67 12:19:17 -147.225149 0.000004 BFGS: 68 12:19:17 -147.225149 0.000001 BFGS: 69 12:19:17 -147.225149 0.000000 BFGS: 70 12:19:17 -147.225149 0.000000 BFGS: 71 12:19:18 -147.225149 0.000000 Minimization converged after 71 steps. Maximum force component: 1.348256943962337e-09 eV/Angstrom Maximum stress component: 2.1013412137725345e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.12671668e-01 2.50000000e-01 1.25000000e-01] [7.87328332e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.12671668e-01 3.75000000e-01] [7.50000000e-01 2.87328332e-01 8.75000000e-01] [2.87328332e-01 2.50000000e-01 1.25000000e-01] [2.12671668e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 2.87328332e-01 8.75000000e-01] [2.50000000e-01 2.12671668e-01 3.75000000e-01] [2.12671668e-01 7.50000000e-01 6.25000000e-01] [2.87328332e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.12671668e-01 8.75000000e-01] [2.50000000e-01 7.87328332e-01 3.75000000e-01] [7.87328332e-01 7.50000000e-01 6.25000000e-01] [7.12671668e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 7.87328332e-01 3.75000000e-01] [7.50000000e-01 7.12671668e-01 8.75000000e-01] [3.10582902e-01 3.10582902e-01 0.00000000e+00] [1.89417098e-01 1.89417098e-01 5.00000000e-01] [6.89417098e-01 8.10582902e-01 2.50000000e-01] [8.10582902e-01 6.89417098e-01 7.50000000e-01] [1.89417098e-01 3.10582902e-01 7.50000000e-01] [3.10582902e-01 1.89417098e-01 2.50000000e-01] [8.10582902e-01 8.10582902e-01 5.00000000e-01] [6.89417098e-01 6.89417098e-01 0.00000000e+00] [6.89417098e-01 1.89417098e-01 2.50000000e-01] [8.10582902e-01 3.10582902e-01 7.50000000e-01] [3.10582902e-01 6.89417098e-01 6.09373777e-33] [1.89417098e-01 8.10582902e-01 5.00000000e-01] [8.10582902e-01 1.89417098e-01 5.00000000e-01] [6.89417098e-01 3.10582902e-01 5.22655201e-33] [1.89417098e-01 6.89417098e-01 7.50000000e-01] [3.10582902e-01 8.10582902e-01 2.50000000e-01] [1.00000000e+00 3.57845002e-01 6.68357874e-01] [5.00000000e-01 1.42154998e-01 1.68357874e-01] [6.42154998e-01 5.00000000e-01 9.18357874e-01] [8.57845002e-01 1.72017700e-32 4.18357874e-01] [5.00000000e-01 3.57845002e-01 8.16421255e-02] [1.00000000e+00 1.42154998e-01 5.81642126e-01] [8.57845002e-01 5.00000000e-01 8.31642126e-01] [6.42154998e-01 1.75514763e-32 3.31642126e-01] [3.57845002e-01 3.13979560e-32 3.31642126e-01] [1.42154998e-01 5.00000000e-01 8.31642126e-01] [1.42154998e-01 3.30897784e-32 4.18357874e-01] [3.57845002e-01 5.00000000e-01 9.18357874e-01] [5.00000000e-01 8.57845002e-01 1.68357874e-01] [1.00000000e+00 6.42154998e-01 6.68357874e-01] [1.00000000e+00 8.57845002e-01 5.81642126e-01] [5.00000000e-01 6.42154998e-01 8.16421255e-02] [1.00000000e+00 7.08954751e-01 8.34351499e-01] [5.00000000e-01 7.91045249e-01 3.34351499e-01] [2.91045249e-01 5.00000000e-01 8.43514987e-02] [2.08954751e-01 0.00000000e+00 5.84351499e-01] [5.00000000e-01 7.08954751e-01 9.15648501e-01] [1.00000000e+00 7.91045249e-01 4.15648501e-01] [2.08954751e-01 5.00000000e-01 6.65648501e-01] [2.91045249e-01 1.35865628e-32 1.65648501e-01] [7.08954751e-01 0.00000000e+00 1.65648501e-01] [7.91045249e-01 5.00000000e-01 6.65648501e-01] [7.91045249e-01 0.00000000e+00 5.84351499e-01] [7.08954751e-01 5.00000000e-01 8.43514987e-02] [5.00000000e-01 2.08954751e-01 3.34351499e-01] [1.00000000e+00 2.91045249e-01 8.34351499e-01] [1.00000000e+00 2.08954751e-01 4.15648501e-01] [5.00000000e-01 2.91045249e-01 9.15648501e-01] [1.47256504e-01 8.41582914e-01 4.26992051e-01] [3.52743496e-01 6.58417086e-01 9.26992051e-01] [1.58417086e-01 6.47256504e-01 6.76992051e-01] [3.41582914e-01 8.52743496e-01 1.76992051e-01] [3.52743496e-01 8.41582914e-01 3.23007949e-01] [1.47256504e-01 6.58417086e-01 8.23007949e-01] [3.41582914e-01 6.47256504e-01 7.30079487e-02] [1.58417086e-01 8.52743496e-01 5.73007949e-01] [8.52743496e-01 6.58417086e-01 8.23007949e-01] [6.47256504e-01 8.41582914e-01 3.23007949e-01] [8.41582914e-01 8.52743496e-01 5.73007949e-01] [6.58417086e-01 6.47256504e-01 7.30079487e-02] [6.47256504e-01 6.58417086e-01 9.26992051e-01] [8.52743496e-01 8.41582914e-01 4.26992051e-01] [6.58417086e-01 8.52743496e-01 1.76992051e-01] [8.41582914e-01 6.47256504e-01 6.76992051e-01] [6.47256504e-01 3.41582914e-01 9.26992051e-01] [8.52743496e-01 1.58417086e-01 4.26992051e-01] [6.58417086e-01 1.47256504e-01 1.76992051e-01] [8.41582914e-01 3.52743496e-01 6.76992051e-01] [8.52743496e-01 3.41582914e-01 8.23007949e-01] [6.47256504e-01 1.58417086e-01 3.23007949e-01] [8.41582914e-01 1.47256504e-01 5.73007949e-01] [6.58417086e-01 3.52743496e-01 7.30079487e-02] [3.52743496e-01 1.58417086e-01 3.23007949e-01] [1.47256504e-01 3.41582914e-01 8.23007949e-01] [3.41582914e-01 3.52743496e-01 7.30079487e-02] [1.58417086e-01 1.47256504e-01 5.73007949e-01] [1.47256504e-01 1.58417086e-01 4.26992051e-01] [3.52743496e-01 3.41582914e-01 9.26992051e-01] [1.58417086e-01 3.52743496e-01 6.76992051e-01] [3.41582914e-01 1.47256504e-01 1.76992051e-01]] cellpar = Cell([[10.188464631649572, 2.4043054127466926e-37, -7.124759722332593e-38], [2.045823764295739e-37, 10.188464631649575, 8.564203425951095e-19], [-1.0866049322961113e-53, 1.851306627184422e-18, 20.543293965188468]]) forces = [[-4.31400363e-10 5.02330090e-31 5.06431296e-31] [ 4.31400363e-10 -1.33431430e-31 2.29476681e-31] [ 3.76747567e-31 -4.31400363e-10 -3.64524950e-29] [ 5.65121351e-31 4.31400363e-10 3.60726715e-29] [ 4.31400363e-10 -5.02330090e-31 -1.01286259e-30] [-4.31400363e-10 3.92445382e-32 -2.37389670e-31] [ 3.76747567e-31 4.31400363e-10 3.63891911e-29] [ 6.27912612e-32 -4.31400363e-10 -3.57878039e-29] [-4.31400363e-10 2.66862860e-31 2.37389670e-31] [ 4.31400363e-10 -2.51165045e-31 1.01286259e-30] [ 2.51165045e-31 -4.31400363e-10 -3.61359754e-29] [ 3.13956306e-31 4.31400363e-10 3.62942352e-29] [ 4.31400363e-10 -1.09884707e-31 -7.75472922e-31] [-4.31400363e-10 -1.02259575e-47 -5.06431296e-31] [-3.13956306e-31 4.31400363e-10 3.61992793e-29] [-2.51165045e-31 -4.31400363e-10 -3.58827598e-29] [-3.66149960e-10 -3.66149960e-10 -3.15374222e-29] [ 3.66149960e-10 3.66149960e-10 3.06511674e-29] [ 3.66149960e-10 -3.66149960e-10 -3.07777752e-29] [-3.66149960e-10 3.66149960e-10 3.09043830e-29] [ 3.66149960e-10 -3.66149960e-10 -3.16007261e-29] [-3.66149960e-10 3.66149960e-10 3.07777752e-29] [-3.66149960e-10 -3.66149960e-10 -3.15374222e-29] [ 3.66149960e-10 3.66149960e-10 2.95750009e-29] [ 3.66149960e-10 3.66149960e-10 3.17906378e-29] [-3.66149960e-10 -3.66149960e-10 -3.00339543e-29] [-3.66149960e-10 3.66149960e-10 3.03979517e-29] [ 3.66149960e-10 -3.66149960e-10 -3.03979517e-29] [-3.66149960e-10 3.66149960e-10 3.01447361e-29] [ 3.66149960e-10 -3.66149960e-10 -3.00181283e-29] [ 3.66149960e-10 3.66149960e-10 3.07144713e-29] [-3.66149960e-10 -3.66149960e-10 -3.07777752e-29] [-1.13024270e-30 -1.41813224e-10 -1.34825694e-09] [-1.19303396e-30 1.41813224e-10 -1.34825694e-09] [ 1.41813224e-10 -1.18989654e-28 -1.34825694e-09] [-1.41813224e-10 -1.21848619e-28 -1.34825694e-09] [-2.51165045e-31 -1.41813224e-10 1.34825694e-09] [ 2.84758178e-48 1.41813224e-10 1.34825694e-09] [-1.41813224e-10 1.23510625e-28 1.34825694e-09] [ 1.41813224e-10 1.18501060e-28 1.34825694e-09] [-1.41813224e-10 1.22431400e-28 1.34825694e-09] [ 1.41813224e-10 1.18989654e-28 1.34825694e-09] [ 1.41813224e-10 -1.22217517e-28 -1.34825694e-09] [-1.41813224e-10 -1.21501305e-28 -1.34825694e-09] [-1.88373784e-30 -1.41813224e-10 -1.34825694e-09] [-1.25582522e-31 1.41813224e-10 -1.34825694e-09] [-1.25582522e-30 -1.41813224e-10 1.34825694e-09] [ 2.51165045e-31 1.41813224e-10 1.34825694e-09] [ 7.53495134e-31 -7.13036496e-11 5.32674123e-10] [ 1.43176333e-48 7.13036496e-11 5.32674123e-10] [ 7.13036496e-11 4.59938448e-29 5.32674123e-10] [-7.13036496e-11 5.11505772e-29 5.32674123e-10] [ 1.25582522e-31 -7.13036496e-11 -5.32674123e-10] [-6.27912612e-31 7.13036496e-11 -5.32674123e-10] [-7.13036496e-11 -5.00124855e-29 -5.32674123e-10] [ 7.13036496e-11 -4.43141786e-29 -5.32674123e-10] [-7.13036496e-11 -4.54287235e-29 -5.32674123e-10] [ 7.13036496e-11 -5.00124855e-29 -5.32674123e-10] [ 7.13036496e-11 4.80659564e-29 5.32674123e-10] [-7.13036496e-11 4.95101555e-29 5.32674123e-10] [ 2.51165045e-31 -7.13036496e-11 5.32674123e-10] [ 1.25582522e-30 7.13036496e-11 5.32674123e-10] [-1.43176333e-48 -7.13036496e-11 -5.32674123e-10] [-7.53495134e-31 7.13036496e-11 -5.32674123e-10] [-5.82308359e-10 -3.82764856e-11 2.55299483e-10] [ 5.82308359e-10 3.82764856e-11 2.55299483e-10] [ 3.82764856e-11 -5.82308359e-10 2.55299483e-10] [-3.82764856e-11 5.82308359e-10 2.55299483e-10] [ 5.82308359e-10 -3.82764856e-11 -2.55299483e-10] [-5.82308359e-10 3.82764856e-11 -2.55299483e-10] [-3.82764856e-11 -5.82308359e-10 -2.55299483e-10] [ 3.82764856e-11 5.82308359e-10 -2.55299483e-10] [ 5.82308359e-10 3.82764856e-11 -2.55299483e-10] [-5.82308359e-10 -3.82764856e-11 -2.55299483e-10] [-3.82764856e-11 5.82308359e-10 -2.55299483e-10] [ 3.82764856e-11 -5.82308359e-10 -2.55299483e-10] [-5.82308359e-10 3.82764856e-11 2.55299483e-10] [ 5.82308359e-10 -3.82764856e-11 2.55299483e-10] [ 3.82764856e-11 5.82308359e-10 2.55299483e-10] [-3.82764856e-11 -5.82308359e-10 2.55299483e-10] [-5.82308359e-10 -3.82764856e-11 2.55299483e-10] [ 5.82308359e-10 3.82764856e-11 2.55299483e-10] [ 3.82764856e-11 -5.82308359e-10 2.55299483e-10] [-3.82764856e-11 5.82308359e-10 2.55299483e-10] [ 5.82308359e-10 -3.82764856e-11 -2.55299483e-10] [-5.82308359e-10 3.82764856e-11 -2.55299483e-10] [-3.82764856e-11 -5.82308359e-10 -2.55299483e-10] [ 3.82764856e-11 5.82308359e-10 -2.55299483e-10] [ 5.82308359e-10 3.82764856e-11 -2.55299483e-10] [-5.82308359e-10 -3.82764856e-11 -2.55299483e-10] [-3.82764856e-11 5.82308359e-10 -2.55299483e-10] [ 3.82764856e-11 -5.82308359e-10 -2.55299483e-10] [-5.82308359e-10 3.82764856e-11 2.55299483e-10] [ 5.82308359e-10 -3.82764856e-11 2.55299483e-10] [ 3.82764856e-11 5.82308359e-10 2.55299483e-10] [-3.82764856e-11 -5.82308359e-10 2.55299483e-10]] stress = [ 2.10134121e-11 2.10134121e-11 1.75438130e-11 5.20599499e-27 -2.66119405e-65 6.45761086e-65] energy per atom = -1.5335953009922543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1