The ABINIT Users Mailing List ( CLOSED )

["D. R. Hamann" <drh@bell-labs.com>]

Dear Xavier,

Please don't forget the other places the same thing occurs in the code 
(see attached grep result from 5.3.2).

Don Hamann

Xavier Gonze wrote:

> Szieberth Denes wrote:
>
> > Hi,
> > I'm trying to do a ground state calculation on a polymer with a large 
> > unit cell (120 atoms, 8P,4Mo,3Cu,3I,2S,40C,60H). Shortly after 
> > starting the calculation I was rewarded with the following message in 
> > the log file:
> >
> >
> > ---
> >  ewald : BUG -
> >   Range of real space summations
> >   mr is too small with present value mr=    33
> >   Since mr is hard-coded, it must be raised,
> >   and the code must be recompiled.
> >   Action : contact ABINIT group.
> > ---
> >
> > Well, I'm now contacting....
>
>
> Dear Szieberth Denes,
>
> Thanks for your notice... It is interesting to see that there are still
> such hard-coded parameters in ABINIT . This one should not be 
> difficult to
> remove ! Well, likely for version 4.5.3 ... in a few weeks ...
>
> Xavier

--
D. R. Hamann                            Phone: 908-582-4454
Director, Theoretical Materials         Fax:   908-582-4702
 Physics Research (retired)             email: drh@physics.bell-labs.com
Bell Laboratories 
Lucent Technologies
700 Mountain Ave, Room 1D-371
Murray Hill, NJ 07974-0636 USA

Src_5common/ewald2.F90: integer,parameter :: mg=100,mr=33
Src_5common/ewald.F90: integer,parameter :: mg=100,mr=33
Src_6response/ewald4.F90: integer,parameter :: mg=100,mr=33
Src_7ddb/ewald9.F90: integer,parameter :: matom=200,mg=100,mr=33