The ABINIT Users Mailing List ( CLOSED )

[Natalie Holzwarth <natalie@wfu.edu>]

Dear Ting,
      In general, I that PAW is similar in its precision requirements to
other parts of the code.  However, in this particular subroutine (which I
think was derived from one I wrote many years ago) there is a very strict
tolerance parameter set. It is likely that tolerance could be reduced.
The purpose of the subroutine is to determine the Euler angles for each
point group operation and these are used to symmetrize some matricies that
depend on the atom-centered basis functions.    The reason that it showed
up in your case due to the 120 degree rotation symmetry.    NAWH



 On Fri, 1 Sep 2006, 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
>
>
>
>
>
>

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.