VASP KPOINTS file with Line_mode about pymatgen HOT 4 CLOSED

Hi Germain,

Thanks for reporting the issue. I have applied your fix and contributions.

As for the line-mode, I know that VASP uses Line-mode. But because of the way the Enum design pattern works, I can't use "-" in the class. In any case, VASP does not actually look for "Line-mode". They only look at the first letter of that line.

Regarding having pymatgen dev and stable versions on the same machine, one possibility is to use virtualenv. Another way is to simply fork the repo to your own Github repo and you can always work off your own fork of pymatgen. When you have some contributions that you would like to share with the community, you can submit a pull request and I can add them.

from pymatgen.

hi, i am new to vasp, and ran into this article
http://gvallver.perso.univ-pau.fr/?p=587
it is very helpful for me, and i applied to a ge-bulk system as an example to learn band structure (L-G-X)
there is an error when i get to the point of get_band_structure,
and i narrowed down the error in pymatgen/electronic_structure/bandstructure.py
class BandStructureSymmLine(BandStructure, MSONable):
......
self._branches.append({"start_index": b[0], "end_index": b[-1],
"name": (self._kpoints[b[0]].label + "-" +
self._kpoints[b[-1]].label)})
.....

and, here for my system, i have tried to None+"-"
(a NoneType and a string)
----error msg--------------------------
pymatgen/electronic_structure/bandstructure.py", line 741, in init
"name": (self._kpoints[b[0]].label + "-" +

TypeError: unsupported operand type(s) for +: 'NoneType' and 'str'

so, i changed to
self._branches.append({"start_index": b[0], "end_index": b[-1],
"name": (str(self._kpoints[b[0]].label) + "-" +
str(self._kpoints[b[-1]].label))})
and it worked.
is this a bug?

from pymatgen.

Hi,

Thanks for your report. Could you send me your vasp files? Send them to me to [email protected] . We'll take it from there.

from pymatgen.

I have looked into the files you sent.
Your KPOINTS file does not have label for each kpoint. this is mandatory for a band structure along symmetry lines.

It is:
K-points L-G-X
25
Line-mode
reciprocal
0.5 0.5 0.5
0 0 0

0 0 0
0.5 0.5 0

While it should be:

K-points L-G-X
25
Line-mode
reciprocal
0.5 0.5 0.5 L
0 0 0 G

0 0 0 G
0.5 0.5 0 X

I have applied a patch so a clearer exception is now raised when this happens.

Geoffroy

from pymatgen.