<div dir="ltr"> Dear Juerg Thank you very much for your advice. It goes well now. Shun 2017年2月7日火曜日 15時19分13秒 UTC+1 jgh:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Please specify a XC functional &XC &XC_FUNCTIONAL <--- here <--- or here &END XC_FUNCTIONAL &END XC you can also optimize your SCF section for better convergence, see examples regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a rel="nofollow">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a rel="nofollow">cp...@googlegroups.com</a>> From: Shun Sent by: <a rel="nofollow">cp...@googlegroups.com</a> Date: 02/06/2017 06:19PM Subject: [CP2K:8652] Geometry optimization of SiO2 Hi I am a beginner of cp2k and trying to optimize the structure of SiO2 to make sure that cp2k works for zeolite I want to calculate. The following input file was submitted and the BFGS Optimization was fine first. But, 3rd and 4th SCF cycle of the optimization was not converged and I saw the structure made big change. What is the problem of this? I attempted also other structures of SiO2 but same problem happened again. If you have a advice, suggestion or solution, let me know please. ************************** &GLOBAL PROJECT_NAME sio2 RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT OPTIMIZER BFGS MAX_ITER 5000 MAX_DR 1.0000000000000000E-4 MAX_FORCE 1E-6 &END GEO_OPT &END MOTION &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_~/cp2k-3.0/data/GTH_BASIS_SETS POTENTIAL_FILE_NAME ~/cp2k-3.0/data/POTENTIAL &SCF EPS_SCF 1.0E-6 MAX_SCF 200 &MIXING T ALPHA 0.1 &END MIXING &END SCF &QS METHOD GPW &END QS &MGRID CUTOFF 300 &END MGRID &XC &XC_FUNCTIONAL &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL PERIODIC XYZ A 4.916000000000000 0.000000000000000 0.000000000000000 B -2.458000000000000 4.257380885004300 0.000000000000000 C 0.000000000000000 0.000000000000000 5.407000000000000 &END CELL &COORD Si -1.529859200000000 3.118957236354151 4.758700699999999 Si -0.080622400000000 1.117988220402129 1.154394500000000 Si 2.379098200000000 0.860416676859369 2.956006900000000 O 0.000000000000000 0.000000000000000 0.000000000000000 O -0.594098600000000 2.495250936701020 0.517990600000000 O -0.600489400000000 3.740960583653279 3.594573599999999 O 1.372301400000000 1.357678764227871 1.798908900000000 O 2.451363400000000 1.978404897261498 4.123918900000000 O 3.828826600000000 0.623706299653130 2.314736700000000 &END COORD &KIND Si BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND O BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL ********************************************* -- 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 rel="nofollow">cp2k+...@googlegroups.com</a>. To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank">https://groups.google.com/d/optout</a>. </blockquote></div>