[Pw_forum] How to calculate born effective charges with phonon code when Grimme is present in pw.x?

[liyincumt at gmail.com]

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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