[Wien] severe bug in LDA+U or HYBR calculations in complex case (no inversion symmetry

[Jian-Xin Zhu]

Dear Peter,

Was this bug also existing in version 09.2 or earlier?

Thanks,

Jianxin

On Sep 1, 2010, at 2:44 AM, Peter Blaha wrote:

> Unfortunately in the last version (10.1) a severe bug in   lapw1c
> has been introduced.
> It concerns all LDA+U or Hybrid-DFT (or EECE) calculations, where the
> density matrix (case.dmatup/dn and case.vorbup/dn) files have non- 
> zero imaginary
> components and there is no inversion symmetry present (files  
> case.in1c instead of case.in1).
>
> The fix is relatively easy:
>
> edit SRC_lapw1/inilpw.f    and change the reading of vorb:
>
> ...
>      DOUBLE PRECISION   PI, E1, E2, RNN
> ...
>              do i=-l,l
>        	do j=-l,l
>        	  read(7,*)vorb(jat,l,i,j)   ! this line is bad !
>                END DO
>               enddo
>
> to
> ...
>      DOUBLE PRECISION   PI, E1, E2, RNN, rval,cval
> ...
>              do i=-l,l
>        	do j=-l,l
>        	  read(7,*) rval,cval
>                  vorb(jat,l,i,j)=cmplx(rval,cval)
>                END DO
>               enddo
>
> The version on the web has also been updated.
> -- 
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
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