[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
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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?
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