Re: [Phonopy-users] force constant
Brought to you by:
atztogo
|
From: Eugene <rog...@ho...> - 2015-10-31 21:58:32
|
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 |