[Pw_forum] berry phase

Dr. B.R.Sahu sahu at matter3.ph.utexas.edu
Fri Nov 21 17:59:01 CET 2003


Dear pwscf users

while doing the BP calculation(after the scf calculation) for the
rhombohedral GeTe, I get the error.
                                                                                                             
==================================================
                            POLARIZATION CALCULATION
               --------------------------------------------------
                                                                                                             
                                                                                                             
                                                                                                             
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from c_phase : error #         1
     Wrong k-strings weights?
                                                                                                             
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
                                                                                                             
the initial k-point grid for the scf calculation is:
                                                                                                             
K_POINTS {automatic}
  4 4 4  1 1 1
                                                                                                             
whereas berry phase for the G-dir=1, the  nppstr =7 and the k-point grid 
was:
                                                                                                             
K_POINTS {automatic}
  7 4 4  1 1 1
(being the low symmetry structure, I have to do G-dir seperately
and then sum the numbers).
                                                                                                             
It seems the error is from(bp_c_phase.f90)
                                                                                                             
 IF (ABS(wk(kindex)-wk(kindex-1)-dk(1)) > eps) &
            CALL errore('c_phase','Wrong k-strings weights?',1)
 and eps is set to eps=1.0E-6_dp in this file


Pl.let me know whether I am doing something wrong?

regards
sahu




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