The ABINIT Users Mailing List ( CLOSED )

[Anglade Pierre-Matthieu <anglade@gmail.com>]

Hi,

It looks like a very unfortunate case where numerical precision is not
sufficient by a hair. I see  a single easy way to bypass this problem.
The most simple is to find and edit the file "def_basis.f90" and there
to change the value of tol8 from 1e-8 to 4e-8. This way your job will
continue.

Note that I don't know for sure if the lake of precision will impair
or not your calculation. I guess no since it is quite a small change,
yet I can't promise anything.

regards

PMA


On Sun, Jun 7, 2009 at 10:09 PM, Petr Sestak<sestak@kn.vutbr.cz> wrote:
> Hi Abinit users,
>
> I am doing some shear deformation in Molybdem. I created a standard BCC 
> basis
> with these RPRIM parameters:
> RPRIM:
> -0.5 0.5 0.5
> 0.5 -0.5 0.5
> 0.5 0.5 -0.5
> and everything is all right. However, in my case the following set of RPRIM 
> is
> more suitable:
> 0.408248290463863 0.7071067811865475244 1.15470052489312
> 0 1.414213562373095049 0
> 0 0 0.86602540378444
> These parameters are creating the same structure as I mentioned above but 
> when
> I run the Abinit with these parameters the program stops and print following
> error in the log file:
> ==========================================
> symbrav : BUG -
>  One of the coordinates of rprimd in axes is non-integer,
>  or non-half-integer (if centering).
>  coord= -5.000000E-01  1.000000E+00 -5.000000E-01
>         0.000000E+00  0.000000E+00 -1.000000E+00
>        -5.000000E-01  5.000000E-01  0.000000E+00
>  Action : contact ABINIT group.
>
> .Delivered    0 WARNINGs and   0 COMMENTs to log file.
> -P-0000
> -P-0000  leave_new : decision taken to exit ...
> ==========================================
> Does anybody have an idea what is wrong? In attachment I am sending my input
> (see below).
>
> Best regards
>
> --
> Petr Sestak
> Institute of Engineering Physics
> Faculty of Mechanical Engineering
> Brno University of Technology
> Technicka 2, Brno 616 69, Czech Republic
>
> Mail:          sestak@fme.vutbr.cz
>
> .Version 5.6.4  of ABINIT
>
> -----------------------
> Input file:
> acell 3*5.9901113615
> rprim
> 0.408248290463863 0.7071067811865475244 1.15470052489312
> 0 1.414213562373095049 0
> 0 0 0.86602540378444
> xred
> 0 0 0
> ntypat 1
> znucl 42
> natom 1
> typat 1
> #chkprim 0
> #nsym 1
>
> tsmear 0.01
> #iscf 2
> diemix 0.3
> ecut 700 eV
> #pawecutdg 520 eV
> kptopt 1
> ngkpt 15 15 13
> nstep 30
> toldfe 1.0d-6 eV
> #tolmxf 5.0d-9
> #tolvrs 1.0d-19
> nband 7
> #getwfk -1
> #irdwfk 1
> occopt 4
> ecutsm 0.5
> diemac 1.0d+6
>
> -------------------------
> *.files:
> abinit_config.in
> abinit_config.out
> abinit_configi
> abinit_configo
> abinit_config
> Mo_GGA_abinit
>



-- 
Pierre-Matthieu Anglade