Dear Martin Gmitra. For spin-polarized calculation using DFT-D, using these commands in your input file: londonLOGICAL*Default:*.FALSE.
if .TRUE. compute semi-empirical dispersion term (DFT-D). See S. Grimme, J. Comp. Chem. 27, 1787 (2006), and V. Barone et al., J. Comp. Chem. 30, 934 (2009). On Mon, Dec 2, 2013 at 10:24 PM, Martin Gmitra <martin.gmitra at gmail.com>wrote: > Dear q-e community, > > I found the discussion about spin polarized calculations using vdW in > 2011, see http://qe-forge.org/pipermail/pw_forum/2011-April/094794.html > > Since then there has been a little movement in the literature e.g. PRL > 103, 063004; PRB 85, 245430; arXiv:1310.4104. > > My question goes therefore to semi-empirical dispersion term (DFT-D) > implemented in QE. What is your opinion to spin-polarized calculation > using the DFT-D? > > Best regards, > > Martin Gmitra > Uni Regensburg > Germany > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Nguyen Van Chuong PhD Student, Department of Physics, Don State Technical University. Rostov on Don, Russia Group Graphene Email: chuongnguyen11 at gmail.com or cpuphys86 at gmail.com Website: http://cpuphys86.webs.com/ Phone mobile: +7 905 45 94 888 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131202/3b999441/attachment.html