<div>Thanks. I will test.</div><div> </div><div>In general, what should I do for convergence test? Which parameters should be tested carefully?</div><div>---------------------------------------------------- Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: <a href="http://www.physics.ucf.edu/~dle" target="_blank">http://www.physics.ucf.edu/~dle</a></div> <div class="gmail_quote">On Fri, Aug 2, 2013 at 9:33 AM, <<a href="mailto:hut...@pci.uzh.ch" target="_blank">hut...@pci.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> Hi Ok, that should be enough. other guess: relative cutoff <div class="im"> &MGRID NGRIDS 8 CUTOFF 500 </div> REL_CUTOFF 60 &END MGRID BTW: 8 is a high number of grids. Typically 4-5 is enough. <div class="im"> regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a> Physical Chemistry Institute FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a> University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- </div>To: "<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>" <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>> <div class="im">From: Duy Le Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> </div>Date: 08/02/2013 03:19PM Subject: Re: [CP2K:4513] Overestimate Cu lattice parameter <div class="HOEnZb"><div class="h5"> I used 1000 atoms already. Not sure how many did you use? I saw in a paper they use 8x8x8 supercell. On Friday, August 2, 2013, <<a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a>> wrote: > Hi > > your input looks ok. My guess is that you are using a too small > system. In that way you don't have a good enough sampling > of the Brillouin zone. > Our value for this setup is 3.620 A > > regards > > Juerg > > -------------------------------------------------------------- > Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a> > Physical Chemistry Institute FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a> > University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> > Winterthurerstrasse 190 > CH-8057 Zurich, Switzerland > --------------------------------------------------------------- > > -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- > To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> > From: Duy Le > Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> > Date: 08/02/2013 01:01AM > Subject: [CP2K:4512] Overestimate Cu lattice parameter > > Dear CP2kers, > > I optimized Cu lattice parameter and got about 3.66 A (PBE), which is overestimated by a lot. I found much smaller values, close to experimental value, in some other works using CP2K. Would anyone please point out my beginner errors in my input. I used 10x10x10 supercell. > > Many thanks. > > > &GLOBAL > PROJECT Cu101010 > PRINT_LEVEL MEDIUM > RUN_TYPE ENERGY > &END GLOBAL > &FORCE_EVAL > METHOD QS > &PRINT > &FORCES > &END FORCES > &END PRINT > &DFT > BASIS_SET_FILE_NAME /path/BASIS_MOLOPT > POTENTIAL_FILE_NAME /path/GTH_POTENTIALS > &MGRID > NGRIDS 8 > CUTOFF 500 > &END MGRID > &QS > METHOD GPW > &END QS > &SCF > SCF_GUESS ATOMIC > EPS_SCF 1.0e-5 > MAX_SCF 200 > ADDED_MOS 1000 > CHOLESKY INVERSE > &SMEAR ON > METHOD FERMI_DIRAC > ELECTRONIC_TEMPERATURE [K] 300 > &END SMEAR > &DIAGONALIZATION > ALGORITHM STANDARD > &END DIAGONALIZATION > &MIXING > METHOD BROYDEN_MIXING > ALPHA 0.1 > BETA 1.5 > NBROYDEN 8 > &END > &END SCF > &XC > &XC_FUNCTIONAL PBE > &END XC_FUNCTIONAL > &END XC > &END DFT > &SUBSYS > @include structure.inc > &KIND Cu > BASIS_SET DZVP-MOLOPT-SR-GTH-q11 > POTENTIAL GTH-PBE-q11 > &END > &END SUBSYS > &END > > > -- > 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="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. > To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. > Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. > > > > > -- > 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="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. > To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. > Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. > > > -- ---------------------------------------------------- Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: <a href="http://www.physics.ucf.edu/~dle" target="_blank">http://www.physics.ucf.edu/~dle</a> -- 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="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. -- 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="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. </div></div></blockquote></div>