[Q-e-developers] Question on vdW-DF2 (rPW86)

[濱田 幾太郎]

Dear developers of quantum espresso,
(developers of vdW-DF in q-e)

I have a question on vdW-DF2 implemented in quantum-espresso 4.3.1.
In vdW-DF2, the revised PW86 (subroutine rPW86 of flib/functional.f90)  
exchange (igcx=13)
is used.  Because rPW86 already contains the LDA exchange energy and  
potential,
it seems iexch should be set to 0, not 1 in Modules/funct.f90.

I'm pleased if you let me know if I'm correct or not.

Sincerely,

Ikutaro Hamada

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Ikutaro Hamada
WPI-Advanced Institute for Materials Research (WPI-AIMR), Tohoku  
University
2-1-1 Katahira, Aoba-ku, Sendai 980-8577
Tel: +81-22-217-5938
Fax: +81-22-217-5941
E-mail: ikutaro at wpi-aimr.tohoku.ac.jp