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

[Jian-Xin Zhu]

Dear Peter,

In the updated version on the web,

                   vorb(jat,l,i,j)=cmplx(rval,dval)

should have been

                   vorb(jat,l,i,j)=cmplx(rval,cval)

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/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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--
###############################
Jian-Xin Zhu, Ph.D
Theorertical Division, MS B262
Los Alamos National Laboratory
Los Alamos, NM 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Emai: jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
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