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

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