The ABINIT Users Mailing List ( CLOSED )

[Natalie Holzwarth <natalie@wfu.edu>]

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] ??^\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.