I still get: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine stres_vdW_DF (1): vdW stress not implemented for nspin > 1 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ... Performing spin-balanced Ecnl stress calculation! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine stres_vdW_DF (1): vdW stress not implemented for nspin > 1 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... --- Ronald Cohen Extreme Materials Initiative Geophysical Laboratory Carnegie Institution 5251 Broad Branch Rd., N.W. Washington, D.C. 20015 rco...@carnegiescience.edu <mailto:rco...@carnegiescience.edu> office: 202-478-8937 skype: ronaldcohen > On 27 Oct 2017, at 07:14, Prof. Dr. Ronald Cohen <r.co...@lmu.de> wrote: > > Hi! I compiled qe 6.2 with -D__SPIN_BALANCE but I still get: > from stres_vdW_DF : error # 1 > vdW stress not implemented for nspin > 1 > Should I just take out that error in the code and let it try to run? > > Attached is my input and output. Thanks! > > Ron > > --- > Professor Dr. Ronald Cohen > Ludwig Maximilians Universität > Theresienstrasse 41 Room 207 > Department für Geo- und Umweltwissenschaften > München > 80333 > Deutschland > > office: +49 089 2180 4294 > ronald.co...@min.uni-muenchen.de <mailto:ronald.co...@min.uni-muenchen.de> > skypename: ronaldcohen > > >> On 24 Oct 2017, at 11:27, Bogdan Yavorskyy >> <bogdan.yavors...@lrz.uni-muenchen.de >> <mailto:bogdan.yavors...@lrz.uni-muenchen.de>> wrote: >> >> >> >>> Begin forwarded message: >>> >>> From: Paolo Giannozzi <p.gianno...@gmail.com <mailto:p.gianno...@gmail.com>> >>> Subject: Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1 >>> Date: 24 October 2017 at 17:24:41 CEST >>> To: PWSCF Forum <pw_forum@pwscf.org <mailto:pw_forum@pwscf.org>> >>> Cc: bogdan.yavors...@lrz.uni-muenchen.de >>> <mailto:bogdan.yavors...@lrz.uni-muenchen.de> >>> >>> In the 6.2 version, it is possible to use the "spin-balanced" approach, >>> setting the -D__SPIN_BALANCED precompilation flag at compile time. This >>> allows to compute the stress. Some explanation by Per Hyldgaard: >>> >>> "There is an Occam's razor argument for keeping the full spin vdW-DF >>> formulation (from the PRL 115, 136402 (2015)) as standard: that the vdW-DF >>> method be used and thus tested without options that lies outside the logic >>> of the construction. In the present vdW-DF framework the aforementioned PRL >>> give the one spin vdW-DF formulation that is compatible with spin scaling >>> of exchange. >>> >>> On the other hand, one can certainly vc-relax in the spin-balanced approach >>> and then do sanity checks on the resulting structure afterwards." >>> >>> On Wed, Oct 18, 2017 at 5:03 PM, Bogdan Yavorskyy >>> <bogdan.yavors...@lrz.uni-muenchen.de >>> <mailto:bogdan.yavors...@lrz.uni-muenchen.de>> wrote: >>> Dear Developers, >>> >>> in the PWSCF code v.6.1 the possibility to relax cell parameters (vc-relax) >>> together with van der Waals functional, input_dft=' vdW-DF2’ >>> for magnetic systems (nspin=2) is not implemented. While this option is >>> highly desirable for my research, I would kindly ask You if You are going >>> to include this possibility in the future version? >>> >>> Many thanks in advance, >>> Bogdan Yavorskyy. >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org> >>> http://pwscf.org/mailman/listinfo/pw_forum >>> <http://pwscf.org/mailman/listinfo/pw_forum> >>> >>> >>> >>> -- >>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>> Phone +39-0432-558216, fax +39-0432-558222 >>> >> > <F10C20H10Fe2.vcrelax.in> > <F10C20H10Fe2.vcrelax.out>
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