Re: [Phonopy-users] need help generating force constants

[Atz T. <atz...@gm...>]

Hi,

You need to create a file containing sets of forces and displacements,
which is FORCES created by -f option, but not --fc option. Force
constants are calculated in the next step.

Togo

On Tue, Feb 1, 2011 at 7:48 AM, Amanda Stott <co...@gm...> wrote:
> Hi,
>
> I am not sure that I understand how to create force constants. I am
> following the example and have generated the DISP, SOPSCAR, and
> POSCAR-{number} files for several test systems. However when I get to the
> second step, creating force constants, I receive the error:
>
>   File "/usr/local/bin/phonopy", line 189, in <module>
>     atom_types = create_force_constants( args[0], mode='vasprun' )
>   File "/usr/local/lib/python2.6/dist-packages/phonopy/__init__.py", line
> 527, in create_force_constants
>     file_IO.read_force_constant_vasprun_xml( filename )
>   File "/usr/local/lib/python2.6/dist-packages/phonopy/file_IO.py", line
> 201, in read_force_constant_vasprun_xml
>     return vasp.get_force_constants_vasprun_xml( vasprun )
>   File "/usr/local/lib/python2.6/dist-packages/phonopy/vasp.py", line 71, in
> get_force_constants_vasprun_xml
>     num_atom = fc_tmp.shape[0] / 3
> IndexError: tuple index out of range
>
>
> Am I doing something wrong in the calculation of the vasprun.xml file? Could
> you send an example file for me to create force constants?
>
> Thanks,
> --
> Amanda Stott
> Graduate Research and Teaching Assistant
> The University of Alabama
> Department of Chemistry
> Tuscaloosa, AL 35487-0336
>
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-- 
Atsushi Togo
http://atztogo.users.sourceforge.net/
atz...@gm...