[gpaw-users] Tutorial of Band calculation craches with TypeError

Евгений Васильевич Тихонов e.tikhonov at physics.msu.ru
Thu Feb 2 14:56:46 CET 2017


Hello, dear GPAW users and developers,

I'm trying to do Band calculation tutorial, but when I run
https://wiki.fysik.dtu.dk/gpaw/_downloads/bandstructure.py

I get the error:

  ___ ___ ___ _ _ _
 |   |   |_  | | | |
 | | | | | . | | | |
 |__ |  _|___|_____|  1.1.0
 |___|_|

User:   lucius at lucius-e5470
Date:   Thu Feb  2 16:53:37 2017
Arch:   x86_64
Pid:    19555
Python: 2.7.12
gpaw:   /home/lucius/.local/lib64/python2.7/site-packages/gpaw
_gpaw:  /home/lucius/.local/lib64/python2.7/site-packages/_gpaw.so
ase:    /home/lucius/.local/lib64/python2.7/site-packages/ase (version
3.12.0)
numpy:  /home/lucius/.local/lib64/python2.7/site-packages/numpy (version
1.10.4)
scipy:  /home/lucius/.local/lib64/python2.7/site-packages/scipy (version
0.18.1)
units:  Angstrom and eV
cores:  1
Traceback (most recent call last):
  File "bandstructure.py", line 29, in <module>
    convergence={'bands': 8})
  File "/home/lucius/.local/lib64/python2.7/site-packages/gpaw/paw.py",
line 141, in __init__
    self.initialize()
  File "/home/lucius/.local/lib64/python2.7/site-packages/gpaw/paw.py",
line 465, in initialize
    bzkpts_kc = kpts2ndarray(par.kpts, self.atoms)
  File "/home/lucius/.local/lib64/python2.7/site-packages/gpaw/paw.py",
line 1121, in kpts2ndarray
    size, offsets = kpts2sizeandoffsets(atoms=atoms, **kpts)
TypeError: kpts2sizeandoffsets() got an unexpected keyword argument
'npoints'


I see in paw.py that function
def kpts2sizeandoffsets(size=None, density=None, gamma=None, even=None,
                        atoms=None):
doesn't have npoints parameter.

Could you please help with that?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20170202/5d9643da/attachment-0001.html>


More information about the gpaw-users mailing list