[Pw_forum] Problem with vdW-DF2

WANG Wei wonvein at gmail.com
Wed Jul 6 06:56:43 CEST 2011


Dear QE developers,

I found that the vdW-DF2 is defined in funct.f90:

###############################################

  else if ('VDW-DF2' .EQ. TRIM(dftout) ) then
    ! Special case vdW-DF2
       call set_dft_value (iexch, 0)
       call set_dft_value (icorr, 4)
       call set_dft_value (igcx, 13)
       call set_dft_value (igcc, 0)
       call set_dft_value (inlc, 2)
       dft_defined = .true.

###############################################

However, when I performed calculations using vdW-DF2, I noted the the
informations of vdW-DF2 in log files (out file) is
Exchange-correlation      = VDW-DF2 ( 1 413 0 2).
Is the value of iexch in vdW-DF2 redefined? namely iexch=1?

Regards,
WANG
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