element(s):
['O', 'Si']
AFLOW prototype label:
A2B_mP12_7_4a_2a
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2961', '0.98950211', '1.9382696', '120.3224', '0.66434967', '0.28960781', '0.4282055', '0.33782167', '0.31314343', '0.60853798', '0.86224246', '0.21007071', '0.11602385', '0.0063323049', '0.24773648', '0.83575737', '0.98277966', '0.44807756', '0.9954746', '0.69910424', '0.14268027', '0.62081069']
model name:
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si']
representative atom coordinates = [[0.80793867 0.28960781 0.23614417]
[0.12074571 0.31314343 0.72928369]
[0.63019476 0.21007071 0.74621861]
[0.33481756 0.24773648 0.17057493]
[0.99183046 0.44807756 0.98730506]
[0.45748286 0.14268027 0.07829355]]
spacegroup = 7
cell = [[7.1884, 0, 0], [0, 4.251, 0], [-7.2434886474401, 0, 4.2957577287839]]
=========================================
Step Time Energy fmax
BFGS: 0 13:57:57 -83.169709 3.080864
BFGS: 1 13:57:57 -83.556833 1.673571
BFGS: 2 13:57:57 -83.740748 0.890714
BFGS: 3 13:57:57 -83.792864 0.909644
BFGS: 4 13:57:57 -83.884496 0.902221
BFGS: 5 13:57:57 -83.965313 0.862782
BFGS: 6 13:57:57 -84.043118 0.798595
BFGS: 7 13:57:57 -84.116553 0.715792
BFGS: 8 13:57:57 -84.183109 0.624169
BFGS: 9 13:57:57 -84.240772 0.528432
BFGS: 10 13:57:57 -84.289221 0.471385
BFGS: 11 13:57:57 -84.328790 0.449227
BFGS: 12 13:57:57 -84.360194 0.420263
BFGS: 13 13:57:57 -84.384380 0.382969
BFGS: 14 13:57:57 -84.402051 0.336172
BFGS: 15 13:57:57 -84.414990 0.276241
BFGS: 16 13:57:57 -84.423408 0.218660
BFGS: 17 13:57:57 -84.431661 0.164208
BFGS: 18 13:57:57 -84.438457 0.160295
BFGS: 19 13:57:57 -84.442223 0.133320
BFGS: 20 13:57:57 -84.444333 0.129021
BFGS: 21 13:57:57 -84.445845 0.130524
BFGS: 22 13:57:57 -84.447376 0.122901
BFGS: 23 13:57:57 -84.448747 0.110737
BFGS: 24 13:57:57 -84.450335 0.112349
BFGS: 25 13:57:57 -84.452674 0.097240
BFGS: 26 13:57:57 -84.455615 0.106163
BFGS: 27 13:57:57 -84.458913 0.105391
BFGS: 28 13:57:57 -84.460798 0.087839
BFGS: 29 13:57:57 -84.461703 0.055636
BFGS: 30 13:57:57 -84.462321 0.043929
BFGS: 31 13:57:57 -84.462708 0.036390
BFGS: 32 13:57:57 -84.462848 0.023945
BFGS: 33 13:57:57 -84.462890 0.010838
BFGS: 34 13:57:57 -84.462913 0.009408
BFGS: 35 13:57:57 -84.462936 0.010482
BFGS: 36 13:57:57 -84.462951 0.007922
BFGS: 37 13:57:57 -84.462958 0.005338
BFGS: 38 13:57:57 -84.462961 0.004542
BFGS: 39 13:57:57 -84.462963 0.003780
BFGS: 40 13:57:57 -84.462966 0.004169
BFGS: 41 13:57:57 -84.462969 0.003837
BFGS: 42 13:57:57 -84.462972 0.003412
BFGS: 43 13:57:57 -84.462974 0.003597
BFGS: 44 13:57:57 -84.462976 0.004204
BFGS: 45 13:57:57 -84.462978 0.004372
BFGS: 46 13:57:57 -84.462981 0.004391
BFGS: 47 13:57:57 -84.462983 0.004133
BFGS: 48 13:57:57 -84.462985 0.002390
BFGS: 49 13:57:57 -84.462985 0.001030
BFGS: 50 13:57:57 -84.462985 0.000595
BFGS: 51 13:57:57 -84.462985 0.000541
BFGS: 52 13:57:57 -84.462985 0.000430
BFGS: 53 13:57:57 -84.462985 0.000271
BFGS: 54 13:57:57 -84.462985 0.000250
BFGS: 55 13:57:57 -84.462986 0.000200
BFGS: 56 13:57:57 -84.462986 0.000185
BFGS: 57 13:57:57 -84.462986 0.000181
BFGS: 58 13:57:57 -84.462986 0.000163
BFGS: 59 13:57:57 -84.462986 0.000247
BFGS: 60 13:57:57 -84.462986 0.000252
BFGS: 61 13:57:57 -84.462986 0.000155
BFGS: 62 13:57:57 -84.462986 0.000054
BFGS: 63 13:57:57 -84.462986 0.000012
BFGS: 64 13:57:57 -84.462986 0.000004
BFGS: 65 13:57:57 -84.462986 0.000001
BFGS: 66 13:57:57 -84.462986 0.000000
BFGS: 67 13:57:57 -84.462986 0.000000
BFGS: 68 13:57:57 -84.462986 0.000000
BFGS: 69 13:57:57 -84.462986 0.000000
BFGS: 70 13:57:57 -84.462986 0.000000
Minimization converged after 70 steps.
Maximum force component: 6.029888708064537e-09 eV/Angstrom
Maximum stress component: 1.3366005694801636e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[0.79023862 0.33552324 0.24895497]
[0.79023862 0.66447676 0.74895497]
[0.13803592 0.35364925 0.73630321]
[0.13803592 0.64635075 0.23630321]
[0.65468393 0.1658879 0.75952362]
[0.65468393 0.8341121 0.25952362]
[0.31371762 0.2653635 0.13798463]
[0.31371762 0.7346365 0.63798463]
[0.99147124 0.41646349 0.9897069 ]
[0.99147124 0.58353651 0.4897069 ]
[0.4548627 0.17498361 0.07534667]
[0.4548627 0.82501639 0.57534667]]
cellpar = Cell([[7.505211533207487, 5.8553800544167656e-18, -0.11097296316360027], [3.470323249174975e-18, 4.469644493927293, -9.952792337200479e-18], [-7.627204704263323, -1.5999798153700033e-17, 4.596225644604418]])
forces = [[ 1.60177615e-09 -3.24524965e-09 6.10675875e-11]
[ 1.60177615e-09 3.24524965e-09 6.10675875e-11]
[ 2.86672310e-09 3.16213722e-11 3.50565878e-09]
[ 2.86672310e-09 -3.16213722e-11 3.50565878e-09]
[ 6.02988871e-09 -4.07411919e-09 2.04610340e-09]
[ 6.02988871e-09 4.07411919e-09 2.04610340e-09]
[-3.37335987e-09 2.47025272e-09 -5.05999722e-09]
[-3.37335987e-09 -2.47025272e-09 -5.05999722e-09]
[-3.63948873e-09 2.69080769e-09 -2.99802552e-09]
[-3.63948873e-09 -2.69080769e-09 -2.99802552e-09]
[-3.48553768e-09 2.17337798e-09 2.44519302e-09]
[-3.48553768e-09 -2.17337798e-09 2.44519302e-09]]
stress = [ 9.07013947e-11 1.24651167e-10 1.33660057e-10 3.68069036e-31
5.59684778e-11 -3.77209681e-29]
energy per atom = -7.038582128968237
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0