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

[Ronald Cohen]

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
rcohen at carnegiescience.edu <mailto:rcohen at carnegiescience.edu>
office: 202-478-8937
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 207
> Department für Geo- und Umweltwissenschaften
> München
> 80333
> Deutschland
> 
> office: +49 089 2180 4294
> ronald.cohen at min.uni-muenchen.de <mailto: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 <mailto:Bogdan.Yavorskyy at lrz.uni-muenchen.de>> wrote:
>> 
>> 
>> 
>>> Begin forwarded message:
>>> 
>>> From: Paolo Giannozzi <p.giannozzi at gmail.com <mailto: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 <mailto:pw_forum at pwscf.org>>
>>> Cc: bogdan.yavorskyy at lrz.uni-muenchen.de <mailto: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 <mailto: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 <mailto:Pw_forum at 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>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171027/e3a73931/attachment.html>