<div dir="ltr">Hi<br><div><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Is there any reference or tutorial you would like to suggest on optimize the basis set?</div><div><br></div></div></blockquote><div>Here is a talk about PP and basis set optimizations with cp2k: <a href="https://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_basis_pseudo.pdf">https://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_basis_pseudo.pdf</a> by S. Ling at the 2015 cp2k tutorial. Hope that helps.<br></div><div><br></div><div>Thorough testing of pseudos and basis sets is advisable before using them in production runs.<br><br></div><div>Best,<br></div><div>Ralph<br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div></div><div>Best,</div><div><br></div><div>Yi Wang<br><br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><span class="">Hi <br> <br>my guess would be <br>1) basis set <br>2) pseudopotential <br> <br>regards <br> <br>Juerg <br>-------------------------------------------------------------- <br>Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491" target="_blank">++41 44 635 4491</a> <br>Institut für Chemie C FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838" target="_blank">++41 44 635 6838</a> <br></span>Universität Zürich E-mail: <a rel="nofollow">hut...@chem.uzh.ch</a> <br><span class="">Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>--------------------------------------------------------------- <br> <br></span>-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a rel="nofollow">cp...@googlegroups.com</a>> <br>From: <a rel="nofollow">wan...@gmail.com</a> <br>Sent by: <a rel="nofollow">cp...@googlegroups.com</a> <br><span class="">Date: 05/16/2016 03:33PM <br>Subject: [CP2K:7758] magnetization of bcc-Fe <br> <br>Hi everyone, <br>I'm using the new cp2k 3.0 version with its k points sampling method to model the bcc-Fe.I hope the magnetization per atom can be properly modeled, so that I may use it for large cells with point defect, where distribution of magnetization per atom will be explored.I used the following input, which produces a magnetization of 3.6 muB/atom, which is larger than experiments and other simulations of around 2.2 muB/atom. (Similar in the case of fcc-Ni, which is 0.63 muB/atom > 0.52 muB/atom in exp)Is it rather a problem of cutoff and k points or the problem of potential and basis sets?I'm quite new to cp2k, wish this question is not too naive. <br>Many thanks for any suggestion. <br> <br> <br>&GLOBAL PROJECT bcc-Fe RUN_TYPE ENERGY_FORCE PRINT_LEVEL LOW &FM TYPE_OF_MATRIX_MULTIPLICATION DBCSR_MM FORCE_BLOCK_SIZE T &END FM &DBCSR MM_DRIVER AUTO &END DBCSR FFTW_PLAN_TYPE MEASURE&END GLOBAL&FORCE_EVAL METHOD Quickstep &SUBSYS &KIND Fe ELEMENT Fe BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q16 &END KIND &CELL A -1.43 1.43 1.43 B 1.43 -1.43 1.43 C 1.43 1.43 -1.43 PERIODIC XYZ &END CELL &COORD Fe 0.000000000 0.000000000 0.000000000 &END COORD &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS SPIN_POLARIZED T MULTIPLICITY 3 RELAX_MULTIPLICITY 0. &PRINT &HIRSHFELD ON REFERENCE_CHARGE MULLIKEN &END HIRSHFELD &END PRINT &QS METHOD GPW EPS_DEFAULT 1.0E-14 EXTRAPOLATION USE_GUESS &END QS &MGRID NGRIDS 5 CUTOFF 500 REL_CUTOFF 100 &END MGRID &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &SCF SCF_GUESS ATOMIC EPS_SCF 2.0E-7 MAX_SCF 300 &DIAGONALIZATION ON ALGORITHM STANDARD &END DIAGONALIZATION &MIXING T METHOD BROYDEN_MIXING NSKIP 4 N_SIMPLE_MIX 4 ALPHA 0.08 BETA 0.25 NBUFFER 12 &END MIXING ADDED_MOS 6 6 CHOLESKY INVERSE_DBCSR MAX_DIIS 6 &SMEAR T METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 300 &END SMEAR &END SCF &KPOINTS SCHEME MONKHORST-PACK 12 12 12 FULL_GRID T &END KPOINTS &END DFT &PRINT &FORCES ON &END FORCES &END PRINT&END FORCE_EVAL <br> <br> <br>Yi Wang-------------------------------Yi WangPh.D student, Nanjing University of Sci. & Tech. <br> <br> <br> <br>-- <br> <br>You received this message because you are subscribed to the Google Groups "cp2k" group. <br> <br></span>To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>. <br> <br>To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>. <br><span class=""> <br>Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank">https://groups.google.com/group/cp2k</a>. <br> <br>For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank">https://groups.google.com/d/optout</a>. <br> <br> <br></span></blockquote></div></div><div class=""><div class="h5"> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </div></div></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><font size="1">Ralph Koitz<br></font></div><font size="1"></font><font size="1"></font></div></div><font size="1"><a href="mailto:ralph...@gmail.com" target="_blank">ralph...@gmail.com</a><br>+41 78 600 2093</font><br></div></div></div></div></div></div></div></div></div></div> </div></div></div>