Hi Ari,<div><br><div>I do not understand what you meant by referring to the other paper.</div><div><br></div><div>No matter who did the optimization, the number should be the same if using the same code, the same setting, the same methodology... I knew the work of Prof. Hutter and co-author where the lattice parameter is optimized to be 3.62 A. If the my result is different from this number (not because of numerical error), there must be an error.</div>
<div><br></div><div>Best,</div><div>Duy<br clear="all"><div>----------------------------------------------------<br>Duy Le<br>Postdoctoral Associate<br>Department of Physics<br>University of Central Florida.<br>Website: <a href="http://www.physics.ucf.edu/~dle" target="_blank">http://www.physics.ucf.edu/~dle</a></div>
<br><br><div class="gmail_quote">On Fri, Aug 2, 2013 at 2:23 PM, Ari Paavo Seitsonen <span dir="ltr"><<a href="mailto:ari.p.s...@gmail.com" target="_blank">ari.p.s...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear Duy Le,<div><br></div><div> Adding to Professor Hutter's answers (10x10x10 unit cells is quite well converged already), the other computational approaches with the PBE functional in reference <span style="color:rgb(54,0,254);font-size:10px;font-family:Times"><span style="color:rgb(26,26,24)">DOI: </span>10.1063/1.2187006</span> yield somewhat larger values, somewhere in between the one mentioned by you and Prof Hutter, 3.64 Å.</div>
<div class="gmail_extra"><br></div><div class="gmail_extra"> Greetings,</div><div class="gmail_extra"><br></div><div class="gmail_extra"> apsi</div><div class="gmail_extra"><div><div class="h5"><br><br><div class="gmail_quote">
2013/8/2 Duy Le <span dir="ltr"><<a href="mailto:ttd...@gmail.com" target="_blank">ttd...@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">Dear CP2kers,<div>
<br></div><div>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.</div>
<div><br></div><div>Many thanks.</div><div><br></div><div><br></div><div><div>&GLOBAL</div><div> PROJECT Cu101010</div><div> PRINT_LEVEL MEDIUM</div><div> RUN_TYPE ENERGY</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div>
<div> METHOD QS</div><div> &PRINT</div><div> &FORCES</div><div> &END FORCES</div><div> &END PRINT</div><div> &DFT</div><div> BASIS_SET_FILE_NAME /path/BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME /path/GTH_POTENTIALS</div>
<div> &MGRID</div><div> NGRIDS 8</div><div> CUTOFF 500</div><div> &END MGRID</div><div> &QS</div><div> METHOD GPW</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div>
<div> EPS_SCF 1.0e-5</div><div> MAX_SCF 200</div><div> ADDED_MOS 1000</div><div> CHOLESKY INVERSE</div><div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE [K] 300</div>
<div> &END SMEAR</div><div> &DIAGONALIZATION</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &MIXING</div><div> METHOD BROYDEN_MIXING</div><div>
ALPHA 0.1</div><div> BETA 1.5</div><div> NBROYDEN 8</div><div> &END</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div>
<div> &END XC</div><div> &END DFT</div><div> &SUBSYS</div></div><div><div> @include structure.inc</div><div> &KIND Cu</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q11</div><div> POTENTIAL GTH-PBE-q11</div>
<div> &END</div><div> &END SUBSYS</div><div>&END</div></div><span><font color="#888888"><div><br></div>
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</font></span></blockquote></div><br><br clear="all"><div><br></div></div></div><span class="HOEnZb"><font color="#888888">-- <br>-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari P Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
Physikalisch-Chemisches Institut der Universität Zürich<br> Tel: +41 44 63 55 44 97 / Mobile: <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935" target="_blank">+41 79 71 90 935</a>
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