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 17:15:41 -147.826896 0.326694 BFGS: 1 17:15:41 -147.893329 0.293479 BFGS: 2 17:15:41 -148.069605 0.135982 BFGS: 3 17:15:41 -148.081035 0.136073 BFGS: 4 17:15:41 -148.148507 0.140655 BFGS: 5 17:15:41 -148.155939 0.143232 BFGS: 6 17:15:42 -148.169806 0.148513 BFGS: 7 17:15:42 -148.189073 0.155174 BFGS: 8 17:15:42 -148.217321 0.164203 BFGS: 9 17:15:42 -148.238441 0.170080 BFGS: 10 17:15:42 -148.250030 0.171064 BFGS: 11 17:15:42 -148.259360 0.170878 BFGS: 12 17:15:43 -148.269749 0.171514 BFGS: 13 17:15:43 -148.278970 0.173675 BFGS: 14 17:15:43 -148.286238 0.176299 BFGS: 15 17:15:43 -148.293826 0.178536 BFGS: 16 17:15:43 -148.303678 0.179744 BFGS: 17 17:15:44 -148.314252 0.178724 BFGS: 18 17:15:44 -148.322718 0.175297 BFGS: 19 17:15:44 -148.327033 0.172170 BFGS: 20 17:15:45 -148.331762 0.168667 BFGS: 21 17:15:45 -148.340134 0.162909 BFGS: 22 17:15:46 -148.348638 0.157921 BFGS: 23 17:15:46 -148.357385 0.153306 BFGS: 24 17:15:47 -148.366182 0.148732 BFGS: 25 17:15:47 -148.374850 0.144059 BFGS: 26 17:15:47 -148.383303 0.139222 BFGS: 27 17:15:48 -148.391491 0.134193 BFGS: 28 17:15:48 -148.399373 0.128971 BFGS: 29 17:15:49 -148.406911 0.123565 BFGS: 30 17:15:49 -148.414066 0.117987 BFGS: 31 17:15:50 -148.420798 0.112251 BFGS: 32 17:15:51 -148.427068 0.106377 BFGS: 33 17:15:52 -148.432847 0.100379 BFGS: 34 17:15:53 -148.438107 0.094266 BFGS: 35 17:15:53 -148.442836 0.088057 BFGS: 36 17:15:53 -148.447035 0.081770 BFGS: 37 17:15:53 -148.450727 0.075427 BFGS: 38 17:15:54 -148.453959 0.069055 BFGS: 39 17:15:54 -148.456815 0.062688 BFGS: 40 17:15:54 -148.459426 0.056375 BFGS: 41 17:15:55 -148.461977 0.050180 BFGS: 42 17:15:55 -148.464694 0.050959 BFGS: 43 17:15:55 -148.467810 0.054475 BFGS: 44 17:15:56 -148.471517 0.056934 BFGS: 45 17:15:57 -148.475949 0.058152 BFGS: 46 17:15:57 -148.481170 0.064737 BFGS: 47 17:15:58 -148.487180 0.070523 BFGS: 48 17:15:58 -148.493909 0.074145 BFGS: 49 17:15:58 -148.501189 0.075042 BFGS: 50 17:15:58 -148.508732 0.072477 BFGS: 51 17:15:59 -148.516127 0.065390 BFGS: 52 17:15:59 -148.522724 0.052908 BFGS: 53 17:15:59 -148.527425 0.062883 BFGS: 54 17:15:59 -148.529525 0.060869 BFGS: 55 17:16:00 -148.533870 0.044781 BFGS: 56 17:16:00 -148.535365 0.033455 BFGS: 57 17:16:00 -148.537443 0.032605 BFGS: 58 17:16:01 -148.539608 0.031668 BFGS: 59 17:16:01 -148.541299 0.033726 BFGS: 60 17:16:02 -148.542879 0.033014 BFGS: 61 17:16:02 -148.544413 0.029683 BFGS: 62 17:16:03 -148.545883 0.027771 BFGS: 63 17:16:04 -148.547465 0.026397 BFGS: 64 17:16:04 -148.549403 0.019091 BFGS: 65 17:16:04 -148.550247 0.015548 BFGS: 66 17:16:05 -148.550457 0.016018 BFGS: 67 17:16:05 -148.550524 0.015329 BFGS: 68 17:16:06 -148.550570 0.015403 BFGS: 69 17:16:07 -148.550598 0.015767 BFGS: 70 17:16:07 -148.550631 0.015946 BFGS: 71 17:16:08 -148.550699 0.016057 BFGS: 72 17:16:08 -148.550869 0.016078 BFGS: 73 17:16:08 -148.551296 0.015846 BFGS: 74 17:16:08 -148.551941 0.015317 BFGS: 75 17:16:09 -148.552816 0.014527 BFGS: 76 17:16:09 -148.553904 0.014991 BFGS: 77 17:16:09 -148.555170 0.015302 BFGS: 78 17:16:10 -148.556566 0.014942 BFGS: 79 17:16:10 -148.557991 0.013926 BFGS: 80 17:16:11 -148.559241 0.012418 BFGS: 81 17:16:11 -148.560294 0.010496 BFGS: 82 17:16:12 -148.561128 0.008201 BFGS: 83 17:16:12 -148.561717 0.005537 BFGS: 84 17:16:12 -148.562032 0.002339 BFGS: 85 17:16:12 -148.562068 0.000576 BFGS: 86 17:16:12 -148.562072 0.000336 BFGS: 87 17:16:13 -148.562074 0.000040 BFGS: 88 17:16:14 -148.562074 0.000013 BFGS: 89 17:16:14 -148.562074 0.000001 BFGS: 90 17:16:15 -148.562074 0.000000 BFGS: 91 17:16:16 -148.562074 0.000000 BFGS: 92 17:16:16 -148.562074 0.000000 BFGS: 93 17:16:16 -148.562074 0.000000 Minimization converged after 93 steps. Maximum force component: 6.239607773603914e-09 eV/Angstrom Maximum stress component: 1.1104554017938703e-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 8.12632882e-33] [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 1.99325046e-33] [7.77463390e-01 2.77463390e-01 2.50000000e-01] [7.22536610e-01 2.22536610e-01 7.50000000e-01] [2.22536610e-01 7.77463390e-01 0.00000000e+00] [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] [1.82812675e-32 6.86619106e-01 9.30114115e-01] [3.13380894e-01 5.00000000e-01 1.80114115e-01] [1.86619106e-01 5.51590092e-32 6.80114115e-01] [8.13380894e-01 2.01801253e-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] [4.46385057e-33 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] [7.58518391e-33 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] [0.00000000e+00 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([[9.161948786233335, -3.647839607127999e-37, 8.387579852252694e-40], [2.6270786870869186e-37, 9.161948786233332, -3.320178597591141e-17], [-1.8629214775957434e-38, -7.618691464112056e-17, 20.09749580027109]]) forces = [[-1.06916930e-09 -9.03437902e-31 -1.98176609e-30] [ 1.06916930e-09 -7.90508164e-31 7.58644832e-31] [ 6.77578426e-31 -1.06916930e-09 3.87280523e-27] [-8.75205467e-31 1.06916930e-09 -3.87305295e-27] [ 1.06916930e-09 -4.51718951e-31 1.98176609e-30] [-1.06916930e-09 1.41162172e-30 -1.91983590e-30] [-4.51718951e-31 1.06916930e-09 -3.87520502e-27] [-1.24222711e-30 -1.06916930e-09 3.87515857e-27] [-1.06916930e-09 -4.51718951e-31 -2.22948685e-30] [ 1.06916930e-09 -9.03437902e-31 1.98176609e-30] [ 4.51718951e-31 -1.06916930e-09 3.87330067e-27] [-1.80687580e-30 1.06916930e-09 -3.87261944e-27] [ 1.06916930e-09 -1.58101633e-30 1.73404533e-30] [-1.06916930e-09 -9.03437902e-31 -3.96353218e-30] [-1.12929738e-30 1.06916930e-09 -3.87528243e-27] [-1.41162172e-30 -1.06916930e-09 3.87540629e-27] [ 4.35516935e-10 4.35516935e-10 -1.57776486e-27] [-4.35516935e-10 -4.35516935e-10 1.57826030e-27] [-4.35516935e-10 4.35516935e-10 -1.57832223e-27] [ 4.35516935e-10 -4.35516935e-10 1.57795065e-27] [-4.35516935e-10 4.35516935e-10 -1.57850802e-27] [ 4.35516935e-10 -4.35516935e-10 1.57801258e-27] [ 4.35516935e-10 4.35516935e-10 -1.57776486e-27] [-4.35516935e-10 -4.35516935e-10 1.57801258e-27] [-4.35516935e-10 -4.35516935e-10 1.57788872e-27] [ 4.35516935e-10 4.35516935e-10 -1.57838416e-27] [ 4.35516935e-10 -4.35516935e-10 1.57801258e-27] [-4.35516935e-10 4.35516935e-10 -1.57751714e-27] [ 4.35516935e-10 -4.35516935e-10 1.57801258e-27] [-4.35516935e-10 4.35516935e-10 -1.57875574e-27] [-4.35516935e-10 -4.35516935e-10 1.57810548e-27] [ 4.35516935e-10 4.35516935e-10 -1.57850802e-27] [-4.51718951e-31 8.65704157e-10 -4.57120779e-10] [ 1.35515685e-30 -8.65704157e-10 -4.57120779e-10] [-8.65704157e-10 1.73248839e-27 -4.57120779e-10] [ 8.65704157e-10 1.73152849e-27 -4.57120779e-10] [ 2.43993016e-47 8.65704157e-10 4.57120779e-10] [ 1.80687580e-30 -8.65704157e-10 4.57120779e-10] [ 8.65704157e-10 -1.73079445e-27 4.57120779e-10] [-8.65704157e-10 -1.73514224e-27 4.57120779e-10] [ 8.65704157e-10 -1.73378708e-27 4.57120779e-10] [-8.65704157e-10 -1.73536810e-27 4.57120779e-10] [-8.65704157e-10 1.73198021e-27 -4.57120779e-10] [ 8.65704157e-10 1.72904404e-27 -4.57120779e-10] [ 2.25859475e-31 8.65704157e-10 -4.57120779e-10] [-2.43993016e-47 -8.65704157e-10 -4.57120779e-10] [ 2.43993016e-47 8.65704157e-10 4.57120779e-10] [ 1.80687580e-30 -8.65704157e-10 4.57120779e-10] [ 3.38789213e-31 -6.23960777e-09 -4.27880595e-09] [ 4.51718951e-31 6.23960777e-09 -4.27880595e-09] [ 6.23960777e-09 1.62205426e-26 -4.27880595e-09] [-6.23960777e-09 1.62194768e-26 -4.27880595e-09] [-6.77578426e-31 -6.23960777e-09 4.27880595e-09] [-1.12929738e-31 6.23960777e-09 4.27880595e-09] [-6.23960777e-09 -1.62191804e-26 4.27880595e-09] [ 6.23960777e-09 -1.62206061e-26 4.27880595e-09] [-6.23960777e-09 -1.62201544e-26 4.27880595e-09] [ 6.23960777e-09 -1.62196515e-26 4.27880595e-09] [ 6.23960777e-09 1.62217354e-26 -4.27880595e-09] [-6.23960777e-09 1.62215025e-26 -4.27880595e-09] [ 4.51718951e-31 -6.23960777e-09 -4.27880595e-09] [-4.51718951e-31 6.23960777e-09 -4.27880595e-09] [-1.82879458e-46 -6.23960777e-09 4.27880595e-09] [ 6.77578426e-31 6.23960777e-09 4.27880595e-09] [-5.10625000e-09 -1.24775937e-09 4.80477301e-09] [ 5.10625000e-09 1.24775937e-09 4.80477301e-09] [ 1.24775937e-09 -5.10625000e-09 4.80477301e-09] [-1.24775937e-09 5.10625000e-09 4.80477301e-09] [ 5.10625000e-09 -1.24775937e-09 -4.80477301e-09] [-5.10625000e-09 1.24775937e-09 -4.80477301e-09] [-1.24775937e-09 -5.10625000e-09 -4.80477301e-09] [ 1.24775937e-09 5.10625000e-09 -4.80477301e-09] [ 5.10625000e-09 1.24775937e-09 -4.80477301e-09] [-5.10625000e-09 -1.24775937e-09 -4.80477301e-09] [-1.24775937e-09 5.10625000e-09 -4.80477301e-09] [ 1.24775937e-09 -5.10625000e-09 -4.80477301e-09] [-5.10625000e-09 1.24775937e-09 4.80477301e-09] [ 5.10625000e-09 -1.24775937e-09 4.80477301e-09] [ 1.24775937e-09 5.10625000e-09 4.80477301e-09] [-1.24775937e-09 -5.10625000e-09 4.80477301e-09] [-5.10625000e-09 -1.24775937e-09 4.80477301e-09] [ 5.10625000e-09 1.24775937e-09 4.80477301e-09] [ 1.24775937e-09 -5.10625000e-09 4.80477301e-09] [-1.24775937e-09 5.10625000e-09 4.80477301e-09] [ 5.10625000e-09 -1.24775937e-09 -4.80477301e-09] [-5.10625000e-09 1.24775937e-09 -4.80477301e-09] [-1.24775937e-09 -5.10625000e-09 -4.80477301e-09] [ 1.24775937e-09 5.10625000e-09 -4.80477301e-09] [ 5.10625000e-09 1.24775937e-09 -4.80477301e-09] [-5.10625000e-09 -1.24775937e-09 -4.80477301e-09] [-1.24775937e-09 5.10625000e-09 -4.80477301e-09] [ 1.24775937e-09 -5.10625000e-09 -4.80477301e-09] [-5.10625000e-09 1.24775937e-09 4.80477301e-09] [ 5.10625000e-09 -1.24775937e-09 4.80477301e-09] [ 1.24775937e-09 5.10625000e-09 4.80477301e-09] [-1.24775937e-09 -5.10625000e-09 4.80477301e-09]] stress = [ 1.06844283e-10 1.06844283e-10 1.11045540e-10 5.17441905e-27 -6.69407622e-35 3.71595878e-51] energy per atom = -1.5475216012330926 =============================================== ==== 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 17:16:28 -145.396174 0.984145 BFGS: 1 17:16:28 -146.120038 0.768198 BFGS: 2 17:16:28 -146.885994 0.199566 BFGS: 3 17:16:28 -146.914406 0.181385 BFGS: 4 17:16:28 -147.076652 0.166545 BFGS: 5 17:16:28 -147.090756 0.149286 BFGS: 6 17:16:29 -147.141663 0.088791 BFGS: 7 17:16:29 -147.148059 0.085102 BFGS: 8 17:16:29 -147.159011 0.078870 BFGS: 9 17:16:29 -147.167198 0.069838 BFGS: 10 17:16:29 -147.174489 0.050424 BFGS: 11 17:16:29 -147.176874 0.041027 BFGS: 12 17:16:30 -147.178655 0.041753 BFGS: 13 17:16:30 -147.181510 0.045941 BFGS: 14 17:16:31 -147.185572 0.050759 BFGS: 15 17:16:32 -147.188849 0.054397 BFGS: 16 17:16:32 -147.190138 0.057308 BFGS: 17 17:16:33 -147.190484 0.057801 BFGS: 18 17:16:34 -147.190801 0.057961 BFGS: 19 17:16:35 -147.191442 0.058245 BFGS: 20 17:16:35 -147.192332 0.058676 BFGS: 21 17:16:36 -147.193266 0.059027 BFGS: 22 17:16:36 -147.193982 0.058884 BFGS: 23 17:16:37 -147.194561 0.058131 BFGS: 24 17:16:38 -147.195083 0.056829 BFGS: 25 17:16:38 -147.195507 0.055366 BFGS: 26 17:16:39 -147.195832 0.054205 BFGS: 27 17:16:39 -147.196206 0.053116 BFGS: 28 17:16:40 -147.196920 0.051356 BFGS: 29 17:16:40 -147.198358 0.048028 BFGS: 30 17:16:40 -147.199983 0.044704 BFGS: 31 17:16:41 -147.201681 0.041539 BFGS: 32 17:16:41 -147.203308 0.038447 BFGS: 33 17:16:42 -147.204694 0.039090 BFGS: 34 17:16:42 -147.205750 0.037556 BFGS: 35 17:16:43 -147.206579 0.033280 BFGS: 36 17:16:44 -147.207517 0.026688 BFGS: 37 17:16:44 -147.208972 0.026364 BFGS: 38 17:16:45 -147.210523 0.035797 BFGS: 39 17:16:45 -147.211738 0.036985 BFGS: 40 17:16:46 -147.212635 0.030950 BFGS: 41 17:16:46 -147.213841 0.024125 BFGS: 42 17:16:47 -147.214922 0.021467 BFGS: 43 17:16:47 -147.215557 0.011285 BFGS: 44 17:16:47 -147.215704 0.011531 BFGS: 45 17:16:47 -147.215722 0.011523 BFGS: 46 17:16:48 -147.215728 0.011486 BFGS: 47 17:16:48 -147.215746 0.011378 BFGS: 48 17:16:49 -147.215788 0.011186 BFGS: 49 17:16:50 -147.215899 0.010787 BFGS: 50 17:16:50 -147.216176 0.015743 BFGS: 51 17:16:51 -147.216819 0.024314 BFGS: 52 17:16:51 -147.217530 0.028855 BFGS: 53 17:16:52 -147.218319 0.031065 BFGS: 54 17:16:52 -147.219160 0.031722 BFGS: 55 17:16:53 -147.220023 0.031240 BFGS: 56 17:16:53 -147.220882 0.029880 BFGS: 57 17:16:54 -147.221711 0.027833 BFGS: 58 17:16:55 -147.222486 0.025242 BFGS: 59 17:16:55 -147.223187 0.022222 BFGS: 60 17:16:56 -147.223798 0.018857 BFGS: 61 17:16:56 -147.224307 0.015211 BFGS: 62 17:16:57 -147.224704 0.011326 BFGS: 63 17:16:57 -147.224979 0.007222 BFGS: 64 17:16:57 -147.225126 0.002886 BFGS: 65 17:16:58 -147.225149 0.000235 BFGS: 66 17:16:58 -147.225149 0.000147 BFGS: 67 17:16:58 -147.225149 0.000004 BFGS: 68 17:16:59 -147.225149 0.000001 BFGS: 69 17:16:59 -147.225149 0.000000 BFGS: 70 17:17:00 -147.225149 0.000000 BFGS: 71 17:17:00 -147.225149 0.000000 Minimization converged after 71 steps. Maximum force component: 1.348259623405377e-09 eV/Angstrom Maximum stress component: 2.1013328631154536e-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 4.20514781e-32] [6.89417098e-01 1.89417098e-01 2.50000000e-01] [8.10582902e-01 3.10582902e-01 7.50000000e-01] [3.10582902e-01 6.89417098e-01 0.00000000e+00] [1.89417098e-01 8.10582902e-01 5.00000000e-01] [8.10582902e-01 1.89417098e-01 5.00000000e-01] [6.89417098e-01 3.10582902e-01 4.10155427e-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 0.00000000e+00 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 1.18616601e-32 3.31642126e-01] [3.57845002e-01 4.39023195e-32 3.31642126e-01] [1.42154998e-01 5.00000000e-01 8.31642126e-01] [1.42154998e-01 2.58026550e-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 0.00000000e+00 1.65648501e-01] [7.08954751e-01 7.67936159e-33 1.65648501e-01] [7.91045249e-01 5.00000000e-01 6.65648501e-01] [7.91045249e-01 4.64069728e-32 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([[10.188464631649568, 1.657980206277866e-36, 8.805134359059887e-40], [-2.464563281515701e-39, 10.188464631649572, 1.0203051407173682e-18], [-2.7646466108581756e-38, 2.1209625300706616e-18, 20.543293965188454]]) forces = [[-4.31400849e-10 -7.02023411e-47 -3.72827759e-50] [ 4.31400849e-10 1.25582522e-31 4.98590078e-50] [-1.88373784e-31 -4.31400849e-10 -4.33284562e-29] [-2.51165045e-31 4.31400849e-10 4.26954171e-29] [ 4.31400849e-10 7.02023411e-47 3.72827759e-50] [-4.31400849e-10 -2.51165045e-31 -2.53215648e-31] [ 3.76747567e-31 4.31400849e-10 4.32018484e-29] [ 2.51165045e-31 -4.31400849e-10 -4.29169808e-29] [-4.31400849e-10 -7.02284840e-47 -2.53215648e-31] [ 4.31400849e-10 7.02546268e-47 5.06431296e-31] [-2.51165045e-31 -4.31400849e-10 -4.30752406e-29] [ 2.51165045e-31 4.31400849e-10 4.23472456e-29] [ 4.31400849e-10 7.02023411e-47 3.72827759e-50] [-4.31400849e-10 -2.51165045e-31 -6.24352396e-50] [ 3.76747567e-31 4.31400849e-10 4.32018484e-29] [-2.51165045e-31 -4.31400849e-10 -4.26954171e-29] [-3.66148719e-10 -3.66148719e-10 -3.71737245e-29] [ 3.66148719e-10 3.66148719e-10 3.61608619e-29] [ 3.66148719e-10 -3.66148719e-10 -3.62874698e-29] [-3.66148719e-10 3.66148719e-10 3.66672932e-29] [ 3.66148719e-10 -3.66148719e-10 -3.71737245e-29] [-3.66148719e-10 3.66148719e-10 3.80599793e-29] [-3.66148719e-10 -3.66148719e-10 -3.76801558e-29] [ 3.66148719e-10 3.66148719e-10 3.61608619e-29] [ 3.66148719e-10 3.66148719e-10 3.70471167e-29] [-3.66148719e-10 -3.66148719e-10 -3.61608619e-29] [-3.66148719e-10 3.66148719e-10 3.61608619e-29] [ 3.66148719e-10 -3.66148719e-10 -3.54012150e-29] [-3.66148719e-10 3.66148719e-10 3.61608619e-29] [ 3.66148719e-10 -3.66148719e-10 -3.76801558e-29] [ 3.66148719e-10 3.66148719e-10 3.66672932e-29] [-3.66148719e-10 -3.66148719e-10 -3.60342541e-29] [ 1.84874432e-48 -1.41805502e-10 -1.34825962e-09] [-3.76747567e-31 1.41805502e-10 -1.34825962e-09] [ 1.41805502e-10 -1.39701435e-28 -1.34825962e-09] [-1.41805502e-10 -1.39450270e-28 -1.34825962e-09] [-4.39538828e-31 -1.41805502e-10 1.34825962e-09] [-2.51165045e-31 1.41805502e-10 1.34825962e-09] [-1.41805502e-10 1.40203766e-28 1.34825962e-09] [ 1.41805502e-10 1.40078183e-28 1.34825962e-09] [-1.41805502e-10 1.40203766e-28 1.34825962e-09] [ 1.41805502e-10 1.38445610e-28 1.34825962e-09] [ 1.41805502e-10 -1.38445610e-28 -1.34825962e-09] [-1.41805502e-10 -1.39450270e-28 -1.34825962e-09] [ 6.27912612e-32 -1.41805502e-10 -1.34825962e-09] [ 1.78013955e-48 1.41805502e-10 -1.34825962e-09] [-5.02330090e-31 -1.41805502e-10 1.34825962e-09] [-5.02330090e-31 1.41805502e-10 1.34825962e-09] [ 5.02330090e-31 -7.13142847e-11 5.32673585e-10] [-6.27912612e-32 7.13142847e-11 5.32673585e-10] [ 7.13142847e-11 5.38648675e-29 5.32673585e-10] [-7.13142847e-11 5.31113723e-29 5.32673585e-10] [ 1.41280338e-30 -7.13142847e-11 -5.32673585e-10] [ 1.00466018e-30 7.13142847e-11 -5.32673585e-10] [-7.13142847e-11 -5.47439451e-29 -5.32673585e-10] [ 7.13142847e-11 -5.42416150e-29 -5.32673585e-10] [-7.13142847e-11 -5.63765179e-29 -5.32673585e-10] [ 7.13142847e-11 -5.57486053e-29 -5.32673585e-10] [ 7.13142847e-11 5.35509112e-29 5.32673585e-10] [-7.13142847e-11 5.49951102e-29 5.32673585e-10] [ 1.19303396e-30 -7.13142847e-11 5.32673585e-10] [-7.34104730e-49 7.13142847e-11 5.32673585e-10] [ 1.00466018e-30 -7.13142847e-11 -5.32673585e-10] [-4.70934459e-31 7.13142847e-11 -5.32673585e-10] [-5.82304350e-10 -3.82855419e-11 2.55296093e-10] [ 5.82304350e-10 3.82855419e-11 2.55296093e-10] [ 3.82855419e-11 -5.82304350e-10 2.55296093e-10] [-3.82855419e-11 5.82304350e-10 2.55296093e-10] [ 5.82304350e-10 -3.82855419e-11 -2.55296093e-10] [-5.82304350e-10 3.82855419e-11 -2.55296093e-10] [-3.82855419e-11 -5.82304350e-10 -2.55296093e-10] [ 3.82855419e-11 5.82304350e-10 -2.55296093e-10] [ 5.82304350e-10 3.82855419e-11 -2.55296093e-10] [-5.82304350e-10 -3.82855419e-11 -2.55296093e-10] [-3.82855419e-11 5.82304350e-10 -2.55296093e-10] [ 3.82855419e-11 -5.82304350e-10 -2.55296093e-10] [-5.82304350e-10 3.82855419e-11 2.55296093e-10] [ 5.82304350e-10 -3.82855419e-11 2.55296093e-10] [ 3.82855419e-11 5.82304350e-10 2.55296093e-10] [-3.82855419e-11 -5.82304350e-10 2.55296093e-10] [-5.82304350e-10 -3.82855419e-11 2.55296093e-10] [ 5.82304350e-10 3.82855419e-11 2.55296093e-10] [ 3.82855419e-11 -5.82304350e-10 2.55296093e-10] [-3.82855419e-11 5.82304350e-10 2.55296093e-10] [ 5.82304350e-10 -3.82855419e-11 -2.55296093e-10] [-5.82304350e-10 3.82855419e-11 -2.55296093e-10] [-3.82855419e-11 -5.82304350e-10 -2.55296093e-10] [ 3.82855419e-11 5.82304350e-10 -2.55296093e-10] [ 5.82304350e-10 3.82855419e-11 -2.55296093e-10] [-5.82304350e-10 -3.82855419e-11 -2.55296093e-10] [-3.82855419e-11 5.82304350e-10 -2.55296093e-10] [ 3.82855419e-11 -5.82304350e-10 -2.55296093e-10] [-5.82304350e-10 3.82855419e-11 2.55296093e-10] [ 5.82304350e-10 -3.82855419e-11 2.55296093e-10] [ 3.82855419e-11 5.82304350e-10 2.55296093e-10] [-3.82855419e-11 -5.82304350e-10 2.55296093e-10]] stress = [ 2.10133286e-11 2.10133286e-11 1.75434718e-11 -4.12169977e-28 2.94450056e-35 -2.04315770e-52] energy per atom = -1.5335953009922558 =============================================== 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