[Pw_forum] about wannnier center

Wei Zhou zdw2000 at gmail.com
Sun Sep 2 01:38:34 CEST 2007

, I just to learn to calcuation *maximally localized wannier function,  and
meet  some new question.i have done scf and nscf calculation without
problem, but i donnot know how to choose the win_max  and froz_max ,is it
accrossling to band calculation results? when I do disentangle calculation
or wannier calculation ,it always appear  error result as below  *** from
PE    :     0

                                    *** in routine : card_wannier_centers

                                     *** error msg. : reading line I

                                    *** error code :     1

                                        *** aborting ***
it seems that  wannier center is wrong  ,for my system is sodium , I take
the s p orbits into accout, then I set the center as follow
          atomic  1     0  1
           atomic  1    -1  1
           atomic  1    -1  2
Is it right ? for wannier calculation ,I am not sure how to control the
input date for "wannier_Na.in",would you help me .give  some important

another question is  when I  calcuate MLWF of  the  structure  with  54
atoms  calculated from molecular dyanmics , the symmetry is P1 ,then how I
should choose which atom  as the wannier center  so that the internal
atomphere is represent
WLWF is a new method for me , so the question maybe is stupid ,excuse me
for my unkown.
 thank you in adviance

JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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