The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Igor,

Thank for sending the files ! My modification of anaddb.F90 was  
incomplete.
After
rprim(:,:)=rprim(:,:)/factor
one had also to mention
gprim(:,:)=gprim(:,:)*factor
Now, both the non-modified and the modified DDB gives the same result  
(available in v6.0).
X.

On 05 Jan 2010, at 12:34, Igor Lukacevic wrote:

> Dear prof. Gonze,
>
> after fixing the anaddb, everything works well, but, still, it seems  
> that a new problem arises. Fixed anaddb (using unchanged mrgddb  
> output) gives different (wrong) phonon frequencies wrt the not fixed  
> anaddb using the edited mrgddb output file (with changed acell and  
> rprim in it), which gives more sensible frequencies.
>
> Also, band2eps gives a blank eps file when brav 2 is used,  
> irrespective of the usage of fixed or not fixed anaddb, whether brav  
> 1 option works well. Of course, the frequencies are completely  
> different in these two cases.
>
> If You want I could send the files I got.
>
> Yours,
>
> Igor Lukacevic
>
>
>
>
> Xavier Gonze wrote:
> > Dear Igor,
> >
> > On 04 Jan 2010, at 13:11, ilukacevic@fizika.unios.hr wrote:
> >
> > > Dear prof. Gonze,
> > >
> > > thank You for Your suggestion. Anaddb works with it.
> > >
> > > If You don't mind, could You give me a deeper explanation why this  
> > > happens? Is
> > > it a thing with a mrgddb code, which could be changed within it?
> > anaddb was rather restrictive.
> > Actually, I just improved it. Could you try whether it works with  
> > the modification below
> > using your non-modified DDB  ?
> >
> > Best wishes,
> > X.
> >
> > ----------------------------------------------------------------
> > Modifications for src/98_main/anaddb.F90
> >
> > (1) Declare
> > real(dp) :: factor
> >
> > (2) Insert around line 282 (between the call to rdddb9 and the call  
> > to mkrdim) :
> >
> >  if(anaddb_dtset%brav/=1)then
> > !  Renormalize rprim to possibly satisfy the constraint  
> > abs(rprim(1,2))=half when brav/=1
> >    if(abs(rprim(1,2))<tol6)then
> >      write(message, '(4a,i6,7a)' )ch10,&
> > &     ' anaddb : ERROR -',ch10,&
> > &     '  The input DDB value of brav is',anaddb_dtset%brav,',',ch10,&
> > &     '  and the one of rprim(1,2) is zero.',ch10,&
> > &     '  These are incompatible',ch10,&
> > &     '  Action : check the value of brav and rprim(1,2) in your  
> > DDB.'
> >      call wrtout(std_out,message,'COLL')
> >      call leave_new('COLL')
> >    endif
> >    factor=abs(rprim(1,2))*two
> >    acell(:)=acell(:)*factor
> >    rprim(:,:)=rprim(:,:)/factor
> >  endif
> >
> >
> > Recompile, and test ...
> >
> >
> >
> > > Thank You!
> > >
> > > Igor Lukacevic