[gpaw-users] B3LYP setup geration fails
Gael Baldissin
baldissin at yahoo.it
Fri Oct 28 23:28:04 CEST 2011
Dear all
I did not manage to generate the B3LYP setups.
any help?
thank you in advance
Gael
gael at u1:~/Zeolite$ gpaw-setup --xcfunctional=B3LYP Si O Al
Scalar-relativistic atomic B3LYP calculation for Si (Silicon, Z=14)
450 radial gridpoints.
Traceback (most recent call last):
File "/usr/bin/gpaw-setup", line 7, in <module>
main()
File "/usr/lib/python2.6/dist-packages/gpaw/atom/gpaw_setup.py", line 150, in main
**p)
File "/usr/lib/python2.6/dist-packages/gpaw/atom/generator.py", line 214, in run
AllElectron.run(self, use_restart_file)
File "/usr/lib/python2.6/dist-packages/gpaw/atom/all_electron.py", line 183, in run
self.xcfunc.xc.pass_stuff_1d(self)
AttributeError: pass_stuff_1d
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