This problem seems to arise if the moments go to zero (low spin solution). Perhaps it is dividing by zero (or a small number) as the moments decrease. With a large moment (high spin solution) the stresses seem to converge fine with -D__SPIN_BALANCED. --- 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 31. Oct 2017, at 21:27, Ronald Cohen <[email protected]> wrote: > > In 6.2 compiled with -DSPIN_BALANCED rvv10 seems to work fine with DFT+U but > DF2 with spin_balanced gives stresses that do not converge. The error is not > large but finite: > df2 dft+u > total stress (Ry/bohr**3) (kbar) P= 24.12 > total stress (Ry/bohr**3) (kbar) P= 24.96 > total stress (Ry/bohr**3) (kbar) P= 25.25 > total stress (Ry/bohr**3) (kbar) P= 25.47 > total stress (Ry/bohr**3) (kbar) P= 25.80 > total stress (Ry/bohr**3) (kbar) P= 25.41 > total stress (Ry/bohr**3) (kbar) P= 25.43 > total stress (Ry/bohr**3) (kbar) P= 25.30 > total stress (Ry/bohr**3) (kbar) P= 25.28 > total stress (Ry/bohr**3) (kbar) P= 25.13 > total stress (Ry/bohr**3) (kbar) P= 25.33 > total stress (Ry/bohr**3) (kbar) P= 25.44 > total stress (Ry/bohr**3) (kbar) P= 25.49 > rvv10 (same system and setup) converges fine (still running): > total stress (Ry/bohr**3) (kbar) P= 105.54 > total stress (Ry/bohr**3) (kbar) P= -36.11 > total stress (Ry/bohr**3) (kbar) P= -37.82 > total stress (Ry/bohr**3) (kbar) P= 5.90 > total stress (Ry/bohr**3) (kbar) P= -2.78 > total stress (Ry/bohr**3) (kbar) P= -8.11 > total stress (Ry/bohr**3) (kbar) P= -5.48 > total stress (Ry/bohr**3) (kbar) P= -1.83 > > --- > 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 15:10, Paolo Giannozzi <[email protected] >> <mailto:[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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