[Pw_forum] How to calculate unoccupied states using cp.x
xianghjun at gmail.com
Thu Sep 13 19:07:06 CEST 2007
Dear Prof. Giannozzi,
Thank you for your reply.
I obtain correct occupied and unoccupied eigenvalues
using the following setting:
emass = 300.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
electron_dynamics = 'damp',
Have a good day.
H. J. Xiang
Postdoctoral Research Associate
National Renewable Energy Laboratory
Paolo Giannozzi wrote:
> On Sep 13, 2007, at 24:41 , Hongjun Xiang wrote:
>> It seems that when nbnd is larger than the number of the occupied
>> CG gives even wrongs occupied eigenvalues.
> before stating that eigenvalues are wrong, you should carefully verify
> that they are well converged. Eigenvalues are more sensitive than
> total energies to convergence, since the latter is a variational
> quantity (i.e. has a minimum for the ground state charge density),
> the former aren't.
> There is an option (I don't remember which one) that allows calculating
> empty Kohn-Sham eigenvalues in cp.x . It is described in the input
> documentation, file Doc/INPUT_CP .
> Paolo Giannozzi, Democritos and University of Udine, Italy
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