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]> 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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