The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Zhangting Pku,

Just one more trick : the ABINIT parser interprets correctly the  
string  "sqrt"  applied to a  number ,
as explained in http://www.abinit.org/Infos_v5.2/users/ 
abinis_help.html#intro3

So, the following is correct, and you get all the accuracy that is  
required
rprim  1.0 0.0 0.0
          -0.5   sqrt(0.75) 0.0
           0.0 0.0 1.0

Xavier

On 01 Sep 2006, at 05:45, zhangtingPKU wrote:

> Natalie Holzwarth,您好！
>
> 	Thanks! When I use the Norm-conserving psp, such a precision in  
> the input file is quite ok.
>     Does this mean that the paw method need a more strict precision  
> in the representation of input parameters?
>     I've already overcome the bug now, thank to everyone!
>
>     regards
>
>                                         Zhang Ting
>
> ======= 2006-08-31 18:11:00 您在来信中写道：=======
>
> > Dear Ting,
> >     I think that the problem has to do with the expected precision  
> > of the
> > xprim vectors that are used to deduce the symmetry in the mkeuler
> > subroutine.  If you change your rprim data :
> >
> > rprim  1.0    0.0          0.0        # 0.866025404 -0.500 0.0
> > #      -0.5    0.866025404  0.0                       <--old
> >       -0.5    0.866025403784438646763723170752  0.0   <--new
> >       0.0    0.0          1.0
> >
> > the program gets past this error.   (Obviously you don't need  
> > quite that
> > many digits to represent sqrt(3)/2.)      I hope this helps.
> >                                      Natalie Holzwarth
> >
> >
> >
> > On Thu, 31 Aug 2006, [GB2312] 张^\s wrote:
> >
> > >  Dear ABINIT users:
> > >
> > >       I'm trying the PAW method to calculate a simple single  
> > > point energy
> > > task, but the code got interrupted by a bug:
> > > -------------------------------------------------------------------- 
> > > ---------------------------------------
> > >  mkeuler: BUG -
> > >   error in rot !
> > >   Action : contact ABINIT group.
> > >
> > >  Delivered    2 WARNINGs and   1 COMMENTs to log file.
> > >
> > >  leave_new : decision taken to exit ...
> > > -------------------------------------------------------------------- 
> > > ---------------------------------------
> > >
> > >    What happened? The examples in Tutorials run quite ok by  
> > > abinis, but my
> > > job fails. In the attachment are the input file, the .files file,  
> > > and the
> > > log.Thanks!
> >
> > N. A. W. Holzwarth                      email: natalie@wfu.edu
> > Department of Physics                   www: http://www.wfu.edu/~natalie
> > Wake Forest University                  voice: 336-758-5510
> > Winston-Salem, NC 27109-7507            fax: 336-758-6142
> > U. S. A.
>
> = = = = = = = = = = = = = = = = = = = =
>                         
>
> 　　　　　　　　致
> 礼！
>
>                                 
> 　　　　　　　　zhangtingPKU
> 　　　　　　　　zhangting@pku.edu.cn
> 　　　　　　　　　　2006-09-01