Reading Bandstructure calculation Vasprun.xml ERROR!
I run a bandstructure calculation with vasp.5.4.4. When I try to read the vasprun-xml file with ase.io.read, I meet an error as below:
Traceback (most recent call last): File "<stdin>", line 1, in <module> File "/opt/software/anaconda/anaconda2/5.3.1/lib/python2.7/site-packages/ase/io/formats.py", line 479, in read parallel=parallel, **kwargs)) File "/opt/software/anaconda/anaconda2/5.3.1/lib/python2.7/site-packages/ase/io/formats.py", line 537, in _iread for dct in io.read(fd, *args, **kwargs): File "/opt/software/anaconda/anaconda2/5.3.1/lib/python2.7/site-packages/ase/io/vasp.py", line 494, in read_vasp_xml parname = par.attrib['name'].lower() KeyError: 'name'
It seems that my vasprun.xml file does not contain the attribution 'name', see below somelines in vasprun.xml
44 <kpoints> 45 <generation param="listgenerated"> 46 <i name="divisions" type="int"> 10 </i> 47 <v> 0.50000000 0.50000000 0.00000000 </v> 48 <v> 0.00000000 0.00000000 0.00000000 </v> 49 <v> 0.50000000 0.50000000 0.50000000 </v> 50 </generation>
for details seeing the attachment. vasprun.xml
Look forwarding for fixing this error.
Thank u.