[Pw_forum] BHS pseudopotential for Quantum-Espresso!
Yin Wanjian
wanjianyin at gmail.com
Wed Feb 22 07:16:54 CET 2006
Hi, All,
Quantum-Espresso could use old BHS pseudopotential, but I could
not find any of this old type in directory of ~/pseudo , anyway, I
have tried to generate some along with the the subroutine
readbhs(is,iunps) in ~/CPV/cplib.f90 file . But I can't understand the
following lines,
! ------------------------------------------------------------------
! wavefunctions are read from file iunps
! ------------------------------------------------------------------
do il=1,nbeta(is)
read(iunps,*) mesh(is),cmesh(is)
!
! kkbeta is for compatibility with Vanderbilt PP
!
kkbeta(is)=mesh(is)
do j=1,mesh(is)
read(iunps,*) jj,r(j,is),betar(j,il,is)
end do
end do
! --------------------------------------------------------------------
It seems to translate BHS type to Vanderbilt type! What does it mean?
Your help will be greatly appreciated!
Yin Wanjian
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