[Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

[Paolo Giannozzi]

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 <rcohen at 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>
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> <https://maps.google.com/?q=5251+Broad+Branch+Rd.,+N.W.+Washington,+D.C.+20015&entry=gmail&source=g>
> rcohen at carnegiescience.edu
> office: 202-478-8937 <(202)%20478-8937>
> skype: ronaldcohen
>
> On 27 Oct 2017, at 07:14, Prof. Dr. Ronald Cohen <r.cohen at 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
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> Deutschland
>
> office: +49 089 2180 4294 <+49%2089%2021804294>
> ronald.cohen at min.uni-muenchen.de
> skypename: ronaldcohen
>
>
> On 24 Oct 2017, at 11:27, Bogdan Yavorskyy <Bogdan.Yavorskyy at lrz.uni-
> muenchen.de> wrote:
>
>
>
> Begin forwarded message:
>
> *From: *Paolo Giannozzi <p.giannozzi at 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 at pwscf.org>
> *Cc: *bogdan.yavorskyy at 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.Yavorskyy at 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 at 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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