Re: [Phonopy-users] force constant

[Eugene <rog...@ho...>]

The error probably because of VASP did not finished calculation correctly.

By the way, as a kind of advice to Dr. Togo, It probably would be nice 
to put read data from vasp.xml file in try-except block, with some 
message in case of exception catch about which vasp.xml file can not be 
read. Thus users avoid posting similar question.

On 10/31/2015 11:50 PM, Amitava Banerjee wrote:
> hi
> when I tried to calculate force constant, it is showing this error
> Traceback (most recent call last):
>   File "/software/apps/phonopy/1.9.0.1/20140903/bin/phonopy 
> <http://1.9.0.1/20140903/bin/phonopy>", line 388, in <module>
>     fc_and_atom_types = file_IO.read_force_constant_vasprun_xml(args[0])
>   File 
> "/software/apps/phonopy/1.9.0.1/20140903/lib/python/phonopy/file_IO.py 
> <http://1.9.0.1/20140903/lib/python/phonopy/file_IO.py>", line 363, in 
> read_force_constant_vasprun_xml
>     return vasp.get_force_constants_vasprun_xml(vasprun)
>   File 
> "/software/apps/phonopy/1.9.0.1/20140903/lib/python/phonopy/interface/vasp.py 
> <http://1.9.0.1/20140903/lib/python/phonopy/interface/vasp.py>", line 
> 103, in get_force_constants_vasprun_xml
>     for event, element in vasprun:
>   File 
> "/software/apps/phonopy/1.9.0.1/20140903/lib/python/phonopy/file_IO.py 
> <http://1.9.0.1/20140903/lib/python/phonopy/file_IO.py>", line 150, in 
> iterparse
>     for event, elem in etree.iterparse(fname):
>   File "<string>", line 107, in next
> cElementTree.ParseError: no element found: line 1075, column 0
>
> and after getting the force constant how can I get the phonon 
> dispersion curve
>
>
> ------------------------------------------------------------------------------
>
>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users