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["Semichaevsky, Andrey " <Andrey_Semichaevsky@uml.edu>]

Dear Yiming, 
 
You may need to test for the convergence of your GW calculations with respect 
to the energy cutoffs - 
maybe when you take more plane waves to represent the wavefunctions, you will 
get the results that 
are closer to the experiment.
 
Andrey
 
________________________________

From: yimingzh@gmail.com on behalf of Yiming Zhang
Sent: Fri 10/12/2007 12:00 AM
To: forum@abinit.org
Subject: [abinit-forum] GW test of Diamond band gap


Dear ABINIT users,
 
I am trying to calucalte the direct band gap at gamma for diamond, as a test 
of the GW method. While LDA give the gap of 5.5 eV as expected, GW 
perturbation gives the gap of 11.4 eV. While both experiment and previous GW 
study shows the gap around 7.5 eV.
 
I have attached the job input file, is there anything wrong? It will take 
couple minutes to finish in a modern CPU. Appreciate your time.
 
Regards,
Yiming Zhang

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