G0W0 for molecules

bob · Post by **bob** » Fri Oct 15, 2010 11:34 am

Hi folks,

I tried to obtain the QP correction to the energy levels of a single molecule.
I used the Gamma-point as the only k-point.

However, when calculating the screening, it fails with

Code: Select all

 Subroutine Unknown:0:BUG
  Not allowed value for kptopt: 0
  Action : contact ABINIT group.

I specified Gamma-point only by kptopt=0. What should I do differently?

B

david.waroquiers · Post by **david.waroquiers** » Fri Oct 15, 2010 2:44 pm

Hello,

When doing GW calculations with abinit, you have to specify the k-point mesh with ngkpt or kptrlatt. So the solution would be to just do like this :

kptopt 1
ngkpt 1 1 1
nshiftk 1
shiftk 0.0 0.0 0.0

Good work

David

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G0W0 for molecules

G0W0 for molecules

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