<div dir="ltr">Thanks Ian,<div> </div><div>The FAQ should have been the first place I looked!</div><div> </div><div>Best regards, Conrad <div> On Monday, March 14, 2016 at 10:12:44 AM UTC, IBethune wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">There is a summary of the current capabilities of the k-points code here: <a href="https://www.cp2k.org/faq:kpoints" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\75https%3A%2F%2Fwww.cp2k.org%2Ffaq%3Akpoints\46sa\75D\46sntz\0751\46usg\75AFQjCNGmAXMPA5x09BMNCQOhLIQR7r9NqQ';return true;" onclick="this.href='https://www.google.com/url?q\75https%3A%2F%2Fwww.cp2k.org%2Ffaq%3Akpoints\46sa\75D\46sntz\0751\46usg\75AFQjCNGmAXMPA5x09BMNCQOhLIQR7r9NqQ';return true;">https://www.cp2k.org/faq:kpoints</a> Basically, you can get total energies, forces, stresses, but not a band structure. - Iain -- Iain Bethune Project Manager, EPCC Email: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="jXK6ZbEGIwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ibe...@epcc.ed.ac.uk</a> Twitter: @IainBethune @PrimeGrid @CP2Kproject Web: <a href="http://www2.epcc.ed.ac.uk/~ibethuneTel/Fax" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww2.epcc.ed.ac.uk%2F~ibethuneTel%2FFax\46sa\75D\46sntz\0751\46usg\75AFQjCNFFX2aa_LeyI8qZrXJ4SWGN4STQIA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww2.epcc.ed.ac.uk%2F~ibethuneTel%2FFax\46sa\75D\46sntz\0751\46usg\75AFQjCNFFX2aa_LeyI8qZrXJ4SWGN4STQIA';return true;">http://www2.epcc.ed.ac.uk/~ibethune Tel/Fax</a>: +44 (0)131 650 5201/6555 Mob: +44 (0)7598317015 Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh, EH9 3FD > On 14 Mar 2016, at 10:05, Conrad <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="jXK6ZbEGIwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cjoh...@qub.ac.uk</a>> wrote: > > Dear Rieska, > > Instructions on how to compile CP2K are here: > <a href="https://www.cp2k.org/howto:compile" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\75https%3A%2F%2Fwww.cp2k.org%2Fhowto%3Acompile\46sa\75D\46sntz\0751\46usg\75AFQjCNEvDG80Mk-DHgzS0cFPRBYmvY2k9g';return true;" onclick="this.href='https://www.google.com/url?q\75https%3A%2F%2Fwww.cp2k.org%2Fhowto%3Acompile\46sa\75D\46sntz\0751\46usg\75AFQjCNEvDG80Mk-DHgzS0cFPRBYmvY2k9g';return true;">https://www.cp2k.org/howto:compile</a> > If you have a specific issue with compilation, search in the Google Group - there's many threads about these sort of things. > > Regarding the k-points, have a look at some of the big solid state texts like "Introduction to Solid State Physics", by Kittel. The gamma point is one specific "special" k-points. When your professor says you need k-points to get an accurate band gap, he's getting at the fact that you need to sample many k-points, not just the gamma point. When you see band structure plots, these are plots of the energy levels over many k-points, tracing a path through the Brillouin zone. > > I'm not sure what stage the k-point development is at in CP2K. Hopefully someone will jump in and help me here! I think in 3.0, you can generate a grid of k-points, using Monkorst-Pack or a regular grid. but I'm not sure if you can specify particular points, yet. The keyword is clearly there in the manual but I've not used it or tested it. > > On Monday, March 14, 2016 at 1:22:33 AM UTC, Rieska Amilia wrote: > thanks for your replay mr. conrad > i use v2.4, how can i upgrade my cp2k version? and if i'm not use gamma point, what i need to get it(k-point)? > > best regards, > Rieska > > > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="jXK6ZbEGIwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. > To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="jXK6ZbEGIwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. > Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. </blockquote></div></div></div>