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

Ronald Cohen rcohen at carnegiescience.edu
Wed Nov 1 09:57:01 CET 2017


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
rcohen at carnegiescience.edu <mailto:rcohen at carnegiescience.edu>
office: 202-478-8937
skype: ronaldcohen

> On 31. Oct 2017, at 21:27, Ronald Cohen <rcohen at carnegiescience.edu> 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
> rcohen at carnegiescience.edu <mailto:rcohen at carnegiescience.edu>
> office: 202-478-8937
> skype: ronaldcohen
> 
>> On 27 Oct 2017, at 15:10, Paolo Giannozzi <p.giannozzi at gmail.com <mailto:p.giannozzi at gmail.com>> 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 <rcohen at carnegiescience.edu <mailto: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>
>> Washington, D.C. 20015 <https://maps.google.com/?q=5251+Broad+Branch+Rd.,+N.W.+Washington,+D.C.+20015&entry=gmail&source=g>
>> rcohen at carnegiescience.edu <mailto:rcohen at carnegiescience.edu>
>> office: 202-478-8937 <tel:(202)%20478-8937>
>> skype: ronaldcohen
>> 
>>> On 27 Oct 2017, at 07:14, Prof. Dr. Ronald Cohen <r.cohen at lmu.de <mailto: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
>>> 80333
>>> Deutschland
>>> 
>>> office: +49 089 2180 4294 <tel:+49%2089%2021804294>
>>> 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 <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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