<div dir="ltr">It might be worth trying starting from different starting guesses / multiplicities. Possibly they could converge to different solutions.<div><br></div><div>Matt<br><br>On Tuesday, May 17, 2016 at 12:19:37 PM UTC+1, wan...@gmail.com wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Dr. Juerg,<div><br></div><div>Thank you very much.</div><div>The potential seems has been used by the BigDFT team for the delta parameter calculation on deltacodesdft website, with a small error of 2.7 meV/atom compared with Wien2k. According to the results of deltacodesdft, the potential may perform same well in different codes. So I guess maybe the basis is not suitable for bcc-Fe.</div><div>Is there any reference or tutorial you would like to suggest on optimize the basis set?</div><div><br></div><div>Best,</div><div><br></div><div>Yi Wang<br><br><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi <br> <br>my guess would be <br>1) basis set <br>2) pseudopotential <br> <br>regards <br> <br>Juerg <br>------------------------------<wbr>------------------------------<wbr>-- <br>Juerg Hutter <wbr> Phone : ++41 44 635 4491 <br>Institut für Chemie C FAX : ++41 44 635 6838 <br>Universität Zürich E-<wbr>mail: <a rel="nofollow">hut...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>------------------------------<wbr>------------------------------<wbr>--- <br> <br>-----<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>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--------------------------<wbr>-----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>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> <br>Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" 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/<wbr>group/cp2k</a>. <br> <br>For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" 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/<wbr>optout</a>. <br> <br> <br></blockquote></div></div></blockquote></div></div>