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

[Peter Blaha]

Thank's for the info. Fixed.

No, the error is only in 10.1

All your other observations are ok.

Am 01.09.2010 17:17, schrieb 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
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
> ###############################
> 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
> ###############################
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria