The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

Hello all - I would definitely not recommend changing the code... tol8
is used in other places as a tolerance and that could perturb other
functionalities. It should be possible to add more significant digits
to the rprim you give in input, or to use explicit fractions and
sqrt(). Abinit is a bit difficult in asking for very precise symmetry
fullfillments, but this is a concious choice.

Matthieu

On Mon, Jun 8, 2009 at 8:28 AM, Anglade
Pierre-Matthieu<anglade@gmail.com> wrote:
> 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
>
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500