[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20111028/76dd970b/attachment-0001.html 


More information about the gpaw-users mailing list