Dear Emine and others, I have downloaded the development branch "espresso-ph" to test the phonon calculations with vdW. Are there any special flags in the phonon input files which we need to use? Also it seems that "rev-vdW-DF2" is not available......the only available ones are vdW-DF1 and vdW-DF2 and vdW-vv10. Am I right?
With regards, Prasenjit On 10 February 2015 at 15:55, Emine Kucukbenli <[email protected]> wrote: > Hi all, I see in svn history that the development branch "espresso-ph" was > created to implement exactly that and as far as i can see it is in working > condition. I dont know how much it is aligned with the latest svn trunk > (last branch update is on revision 9294) but you could give it a try and > let us know how it works.cheers.emine > > On Tue, Feb 10, 2015 at 6:50 AM, Florian Altvater <[email protected]> > wrote: > >> Dear Debnath, >> as of last November no vdW corrections are implemented for DFPT phonon >> calculations (ph.x) yet. >> (http://qe-forge.org/pipermail/pw_forum/2014-November/105531.html) >> >> You could revert to the FD scripts that are shipped with the 5.1 package. >> (Folder FD in PHonon) >> >> Flo >> >> PS: If this information is outdated, I would be delighted to hear >> otherwise :) >> >> >> Am 09.02.2015 um 21:41 schrieb Debnath Talukdar: >> >> Dear QE users >> Currently I am doing phonon calculation of bilayer germanene using >> espresso-5.1 phonon package. When I am use van der waals's effect through >> exchange-correlation functional(using flag:input_dft='vdW-DF') all phonon >> mode have imaginary frequencies. >> >> Can anyone please let me know whether phonon with van der Waals >> functional is implemented or not? >> >> With regards >> Debnath Talukdar >> IISER Pune >> >> >> _______________________________________________ >> Pw_forum mailing >> [email protected]http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790
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