[Wannier] wannier centres
ding
dingmingcui at qq.com
Wed May 22 16:17:39 CEST 2013
Dear wannier users,
How to make the Wannier centers keep the symmetry of the unitcell?
I have set num_iter=0 in the case.win file, but the wannier centres seem a bit different from the Fe atoms as following:
10
Wannier centres, written by Wannier90 on22May2013 at 22:01:53
X 2.97268811 0.99089773 4.25611517
X 2.97773460 0.99717740 4.35686435
X 2.97545661 1.00133159 4.15066245
X 2.97268819 0.99089779 4.25611529
X 2.97268817 0.99089776 4.25611530
X 0.99089773 2.97268811 4.25611517
X 0.99364579 2.98263962 4.35686435
X 0.99498391 2.97895233 4.15066245
X 0.99089779 2.97268819 4.25611529
X 0.99089776 2.97268817 4.25611530
La 0.99090000 0.99090000 1.26582000
La 2.97269000 2.97269000 7.24641000
Fe 2.97269000 0.99090000 4.25611000
Fe 0.99090000 2.97269000 4.25611000
P 0.99090000 0.99090000 5.39607000
P 2.97269000 2.97269000 3.11616000
O 2.97269000 0.99090000 0.00000000
O 0.99090000 2.97269000 0.00000000
~
Thanks
MC Ding
tongji university China
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