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

[Jian-Xin Zhu]

Dear Peter, 

Thanks. 
But at the first place, why did we change from 

                  read(7,103)vorb(jat,l,i,j)
  103   format(2f18.11)

in version 9.2 to 

read(7,*)

in version 10.1?

Best regards, 

Jianxin






On Sep 1, 2010, at 4:12 PM, Peter Blaha wrote:

> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
###############################
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Email (main): jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
###############################