Dear Prof. Giannozzi,
Thanks for your kind response about my last question concerning IR calculation
when Grimme is present!
My problem now is that ph.x code cannot continue with the output of pw.x. I got
the below error message.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine phq_readin (1):
The phonon code with DFT-D is not yet available
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I want to make sure if I understand your solution correctly.
If I want to calculate Born effective charge, should I first extract the
optimized structure calculated by DFT-D? Then just make a scf calculation about
it without vdW correction term, finally run ph.x based on this scf output?
Thank you very much for your help!
Best Regards,
Yin
Dr. Yin Li
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/36271
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