[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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