[Pw_forum] maximally localized wannier function and k points generated

Wei Zhou zdw2000 at gmail.com
Sat Sep 1 13:48:20 CEST 2007

thank both of you for your helpful  discuss above, 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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