Hi, everything is ok in Modules/funct.f90 from QE-4.3.2. There is a typo in the comment.<br><br> else if ('VDW-DF2' .EQ. TRIM(dftout) ) then<br> ! Special case vdW-DF2<br> call set_dft_value (iexch, 0)<br>
call set_dft_value (icorr, 4)<br> call set_dft_value (igcx, 13)<br> call set_dft_value (igcc, 0)<br> call set_dft_value (inlc, 2)<br> dft_defined = .true.<br><br> else if ('VDW-DF' .EQ. TRIM(dftout)) then<br>
! Special case vdW-DF<br> call set_dft_value (iexch, 1)<br> call set_dft_value (icorr, 4)<br> call set_dft_value (igcx, 4)<br> call set_dft_value (igcc, 0)<br> call set_dft_value (inlc, 1)<br>
dft_defined = .true.<br><br>All the best,<br><br>Ary Junior<br><br>Universidade Federal de Juiz de Fora - Brasil<br><br><div class="gmail_quote">On Wed, Aug 29, 2012 at 10:10 PM, florence liu <span dir="ltr"><<a href="mailto:florenceliu86@gmail.com" target="_blank">florenceliu86@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear all,<br>i have been looking through the file Modules/funct.f90 and i have found something which confuses me a little. <br>
according to the file the vdw-df2 functional is "defined" as "sla+pw+rpb+vdw2". however the corresponding reference (Lee et al., Phys. Rev. B 82, 081101 (2010)) mentions that the the revPBE exchange is replaced by the PW86 exchange. Doesn't that mean that the vdw-df2 should rather be "nox+pw+rw86+vdw2" ? or am i totally wrong?<br>
<br>best wishes, <br><br>florence <br><br>TU Munich<br><br><br>
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