<div dir="ltr"><div>Please delete Modules/xc_vdW_DF.o and PW/src/stres_nonloc_dft.o, recompile with -D__SPIN_BALANCED<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 27, 2017 at 1:34 PM, Ronald Cohen <span dir="ltr"><<a href="mailto:rcohen@carnegiescience.edu" target="_blank">rcohen@carnegiescience.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">I still get:<div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div> Error in routine stres_vdW_DF (1):</div><span class=""><div> vdW stress not implemented for nspin > 1</div></span><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div> Performing spin-balanced Ecnl stress calculation!</div><div><br></div><div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%</div><div> Error in routine stres_vdW_DF (1):</div><span class=""><div> vdW stress not implemented for nspin > 1</div></span><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div></div><div>
<div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word">---</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word">Ronald Cohen</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word">Extreme Materials Initiative<br>Geophysical Laboratory<br>Carnegie Institution<br><a href="https://maps.google.com/?q=5251+Broad+Branch+Rd.,+N.W.+Washington,+D.C.+20015&entry=gmail&source=g">5251 Broad Branch Rd., N.W.</a><br><a href="https://maps.google.com/?q=5251+Broad+Branch+Rd.,+N.W.+Washington,+D.C.+20015&entry=gmail&source=g">Washington, D.C. 20015</a><br><a href="mailto:rcohen@carnegiescience.edu" target="_blank">rcohen@carnegiescience.edu</a><br>office: <a href="tel:(202)%20478-8937" value="+12024788937" target="_blank">202-478-8937</a><br>skype: ronaldcohen</div></div>
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<br><div><blockquote type="cite"><span class=""><div>On 27 Oct 2017, at 07:14, Prof. Dr. Ronald Cohen <<a href="mailto:r.cohen@lmu.de" target="_blank">r.cohen@lmu.de</a>> wrote:</div><br class="m_5319129304233960261Apple-interchange-newline"></span><div><div><div class="h5"><div style="word-wrap:break-word">Hi! I compiled qe 6.2 with -D__SPIN_BALANCE but I still get:<div><div><div> from stres_vdW_DF : error # 1</div><div> vdW stress not implemented for nspin > 1</div></div><div>Should I just take out that error in the code and let it try to run?</div><div><br></div><div>Attached is my input and output. Thanks!</div><div><br></div><div>Ron</div><div><div>
<div style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><br>---<br>Professor Dr. Ronald Cohen<br>Ludwig Maximilians Universität<br><a href="https://maps.google.com/?q=Theresienstrasse+41+Room%C2%A0207&entry=gmail&source=g">Theresienstrasse 41 Room</a> <a href="https://maps.google.com/?q=Theresienstrasse+41+Room%C2%A0207&entry=gmail&source=g">207</a><br>Department für Geo- und Umweltwissenschaften<br>München<br>80333<br>Deutschland<br><br>office: <a href="tel:+49%2089%2021804294" value="+498921804294" target="_blank">+49 089 2180 4294</a><br><a href="mailto:ronald.cohen@min.uni-muenchen.de" target="_blank">ronald.cohen@min.uni-muenchen.<wbr>de</a><br>skypename: ronaldcohen<br><br></div></div></div>
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<br><div><blockquote type="cite"><div>On 24 Oct 2017, at 11:27, Bogdan Yavorskyy <<a href="mailto:Bogdan.Yavorskyy@lrz.uni-muenchen.de" target="_blank">Bogdan.Yavorskyy@lrz.uni-<wbr>muenchen.de</a>> wrote:</div><br class="m_5319129304233960261Apple-interchange-newline"><div><div style="word-wrap:break-word"><br><div><br><blockquote type="cite"><div>Begin forwarded message:</div><br class="m_5319129304233960261Apple-interchange-newline"><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px"><span style="font-family:-webkit-system-font,'Helvetica Neue',Helvetica,sans-serif"><b>From: </b></span><span style="font-family:-webkit-system-font,Helvetica Neue,Helvetica,sans-serif">Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br></span></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px"><span style="font-family:-webkit-system-font,'Helvetica Neue',Helvetica,sans-serif"><b>Subject: </b></span><span style="font-family:-webkit-system-font,Helvetica Neue,Helvetica,sans-serif"><b>Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1</b><br></span></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px"><span style="font-family:-webkit-system-font,'Helvetica Neue',Helvetica,sans-serif"><b>Date: </b></span><span style="font-family:-webkit-system-font,Helvetica Neue,Helvetica,sans-serif">24 October 2017 at 17:24:41 CEST<br></span></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px"><span style="font-family:-webkit-system-font,'Helvetica Neue',Helvetica,sans-serif"><b>To: </b></span><span style="font-family:-webkit-system-font,Helvetica Neue,Helvetica,sans-serif">PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br></span></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px"><span style="font-family:-webkit-system-font,'Helvetica Neue',Helvetica,sans-serif"><b>Cc: </b></span><span style="font-family:-webkit-system-font,Helvetica Neue,Helvetica,sans-serif"><a href="mailto:bogdan.yavorskyy@lrz.uni-muenchen.de" target="_blank">bogdan.yavorskyy@lrz.uni-<wbr>muenchen.de</a><br></span></div><br><div><div dir="ltr">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:<br><br>"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.<br>
<br>
On the other hand, one can certainly vc-relax in the spin-balanced approach
and then do sanity checks on the resulting structure afterwards."</div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Oct 18, 2017 at 5:03 PM, Bogdan Yavorskyy <span dir="ltr"><<a href="mailto:Bogdan.Yavorskyy@lrz.uni-muenchen.de" target="_blank">Bogdan.Yavorskyy@lrz.uni-<wbr>muenchen.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word"><span>Dear Developers,<div><br></div><div>in the PWSCF code v.6.1 the possibility to relax cell parameters (<b>vc-relax</b>) together with van der Waals functional, <b>input_dft=' vdW-DF2’ </b></div></span><div>for magnetic systems (<b>nspin=2)</b> 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?</div><span><div><br></div><div>Many thanks in advance,</div><div>Bogdan Yavorskyy.</div></span></div><br>______________________________<wbr>_________________<br>
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</div></blockquote></div><br></div></div></blockquote></div></div></div></div></div></div><span id="m_5319129304233960261cid:7C3E17A9-8B5D-4008-B14A-03528EC0714C@ucl.ac.uk"><<a href="http://F10C20H10Fe2.vcrelax.in" target="_blank">F10C20H10Fe2.vcrelax.in</a>></span><div style="word-wrap:break-word"><div><div></div></div></div><span id="m_5319129304233960261cid:9C8BF260-EC57-4492-A23D-B5CDCD8C24CD@ucl.ac.uk"><F10C20H10Fe2.vcrelax.out></span><div style="word-wrap:break-word"><div><div></div></div></div></div></blockquote></div><br></div></div></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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