Please delete Modules/xc_vdW_DF.o and PW/src/stres_nonloc_dft.o, recompile with -D__SPIN_BALANCED
Paolo On Fri, Oct 27, 2017 at 1:34 PM, Ronald Cohen <rco...@carnegiescience.edu> wrote: > 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. > <https://maps.google.com/?q=5251+Broad+Branch+Rd.,+N.W.+Washington,+D.C.+20015&entry=gmail&source=g> > Washington, D.C. 20015 > <https://maps.google.com/?q=5251+Broad+Branch+Rd.,+N.W.+Washington,+D.C.+20015&entry=gmail&source=g> > rco...@carnegiescience.edu > office: 202-478-8937 <(202)%20478-8937> > 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 > <https://maps.google.com/?q=Theresienstrasse+41+Room%C2%A0207&entry=gmail&source=g> > 207 > <https://maps.google.com/?q=Theresienstrasse+41+Room%C2%A0207&entry=gmail&source=g> > Department für Geo- und Umweltwissenschaften > München > 80333 > Deutschland > > office: +49 089 2180 4294 <+49%2089%2021804294> > ronald.co...@min.uni-muenchen.de > skypename: ronaldcohen > > > On 24 Oct 2017, at 11:27, Bogdan Yavorskyy <bogdan.yavors...@lrz.uni- > muenchen.de> wrote: > > > > Begin forwarded message: > > *From: *Paolo Giannozzi <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> > *Cc: *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> 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 >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > <https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g> > Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222 > <+39%200432%20558222> > > > <F10C20H10Fe2.vcrelax.in> > <F10C20H10Fe2.vcrelax.out> > > > -- 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
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