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

[Laurence Marks]

I suspect this was my fault, I wanted more space/accuracy to test
noise effects in the mixer and did not check properly that they were
the same -- they are not for the complex part.

On Wed, Sep 1, 2010 at 5:54 PM, Jian-Xin Zhu <jxzhu at lanl.gov> wrote:
> 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
> ###############################
>
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.