<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">I still get:<div class=""><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""> Error in routine stres_vdW_DF (1):</div><div class=""> vdW stress not implemented for nspin > 1</div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class=""> stopping ...</div><div class=""> Performing spin-balanced Ecnl stress calculation!</div><div class=""><br class=""></div><div class=""><div class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""> Error in routine stres_vdW_DF (1):</div><div class=""> vdW stress not implemented for nspin > 1</div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class=""> stopping ...</div></div><div class="">
<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; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><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; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">---</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; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">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; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Extreme Materials Initiative<br class="">Geophysical Laboratory<br class="">Carnegie Institution<br class="">5251 Broad Branch Rd., N.W.<br class="">Washington, D.C. 20015<br class=""><a href="mailto:rcohen@carnegiescience.edu" class="">rcohen@carnegiescience.edu</a><br class="">office: 202-478-8937<br class="">skype: ronaldcohen</div></div>
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<br class=""><div><blockquote type="cite" class=""><div class="">On 27 Oct 2017, at 07:14, Prof. Dr. Ronald Cohen <<a href="mailto:r.cohen@lmu.de" class="">r.cohen@lmu.de</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html charset=utf-8" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Hi! I compiled qe 6.2 with -D__SPIN_BALANCE but I still get:<div class=""><div class=""><div class=""> from stres_vdW_DF : error # 1</div><div class=""> vdW stress not implemented for nspin > 1</div></div><div class="">Should I just take out that error in the code and let it try to run?</div><div class=""><br class=""></div><div class="">Attached is my input and output. Thanks!</div><div class=""><br class=""></div><div class="">Ron</div><div class=""><div class="">
<div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><br class="">---<br class="">Professor Dr. Ronald Cohen<br class="">Ludwig Maximilians Universität<br class="">Theresienstrasse 41 Room 207<br class="">Department für Geo- und Umweltwissenschaften<br class="">München<br class="">80333<br class="">Deutschland<br class=""><br class="">office: +49 089 2180 4294<br class=""><a href="mailto:ronald.cohen@min.uni-muenchen.de" class="">ronald.cohen@min.uni-muenchen.de</a><br class="">skypename: ronaldcohen<br class=""><br class=""></div></div></div>
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<br class=""><div class=""><blockquote type="cite" class=""><div class="">On 24 Oct 2017, at 11:27, Bogdan Yavorskyy <<a href="mailto:Bogdan.Yavorskyy@lrz.uni-muenchen.de" class="">Bogdan.Yavorskyy@lrz.uni-muenchen.de</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html charset=utf-8" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><br class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">Begin forwarded message:</div><br class="Apple-interchange-newline"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px;" class=""><span style="font-family: -webkit-system-font, 'Helvetica Neue', Helvetica, sans-serif;" class=""><b class="">From: </b></span><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif;" class="">Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>><br class=""></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px;" class=""><span style="font-family: -webkit-system-font, 'Helvetica Neue', Helvetica, sans-serif;" class=""><b class="">Subject: </b></span><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif;" class=""><b class="">Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1</b><br class=""></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px;" class=""><span style="font-family: -webkit-system-font, 'Helvetica Neue', Helvetica, sans-serif;" class=""><b class="">Date: </b></span><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif;" class="">24 October 2017 at 17:24:41 CEST<br class=""></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px;" class=""><span style="font-family: -webkit-system-font, 'Helvetica Neue', Helvetica, sans-serif;" class=""><b class="">To: </b></span><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif;" class="">PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" class="">pw_forum@pwscf.org</a>><br class=""></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px;" class=""><span style="font-family: -webkit-system-font, 'Helvetica Neue', Helvetica, sans-serif;" class=""><b class="">Cc: </b></span><span style="font-family: -webkit-system-font, Helvetica Neue, Helvetica, sans-serif;" class=""><a href="mailto:bogdan.yavorskyy@lrz.uni-muenchen.de" class="">bogdan.yavorskyy@lrz.uni-muenchen.de</a><br class=""></span></div><br class=""><div class=""><div dir="ltr" class="">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 class=""><br class="">"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 class="">
<br class="">
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 class=""><div class="gmail_quote">On Wed, Oct 18, 2017 at 5:03 PM, Bogdan Yavorskyy <span dir="ltr" class=""><<a href="mailto:Bogdan.Yavorskyy@lrz.uni-muenchen.de" target="_blank" class="">Bogdan.Yavorskyy@lrz.uni-muenchen.de</a>></span> wrote:<br class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word" class=""><span class="">Dear Developers,<div class=""><br class=""></div><div class="">in the PWSCF code v.6.1 the possibility to relax cell parameters (<b class="">vc-relax</b>) together with van der Waals functional, <b class="">input_dft=' vdW-DF2’ </b></div></span><div class="">for magnetic systems (<b class="">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 class=""><div class=""><br class=""></div><div class="">Many thanks in advance,</div><div class="">Bogdan Yavorskyy.</div></span></div><br class="">______________________________<wbr class="">_________________<br class="">
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