Thank you! I did a make clean before I received this, and remade, and now it is working.
Ron --- Ronald Cohen Extreme Materials Initiative Geophysical Laboratory Carnegie Institution 5251 Broad Branch Rd., N.W. Washington, D.C. 20015 [email protected] <mailto:[email protected]> office: 202-478-8937 skype: ronaldcohen > On 27 Oct 2017, at 09:10, Paolo Giannozzi <[email protected]> wrote: > > 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 <[email protected] > <mailto:[email protected]>> 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> > [email protected] <mailto:[email protected]> > office: 202-478-8937 <tel:(202)%20478-8937> > skype: ronaldcohen > >> On 27 Oct 2017, at 07:14, Prof. Dr. Ronald Cohen <[email protected] >> <mailto:[email protected]>> 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 <tel:+49%2089%2021804294> >> [email protected] <mailto:[email protected]> >> skypename: ronaldcohen >> >> >>> On 24 Oct 2017, at 11:27, Bogdan Yavorskyy >>> <[email protected] >>> <mailto:[email protected]>> wrote: >>> >>> >>> >>>> Begin forwarded message: >>>> >>>> From: Paolo Giannozzi <[email protected] >>>> <mailto:[email protected]>> >>>> Subject: Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1 >>>> Date: 24 October 2017 at 17:24:41 CEST >>>> To: PWSCF Forum <[email protected] <mailto:[email protected]>> >>>> Cc: [email protected] >>>> <mailto:[email protected]> >>>> >>>> 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 >>>> <[email protected] >>>> <mailto:[email protected]>> 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 >>>> [email protected] <mailto:[email protected]> >>>> 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 >>>> <https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g> >>>> Phone +39-0432-558216 <tel:+39%200432%20558216>, fax +39-0432-558222 >>>> <tel:+39%200432%20558222> >>>> >>> >> <F10C20H10Fe2.vcrelax.in <http://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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