<div dir="ltr">Thanks, it works.<div> </div><div>YY On Tuesday, April 18, 2017 at 9:57:02 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi this is a numerical overflow problem introduced by an attempt to put a Gaussian with a very large exponent onto a rather coarse grid. The easy workaround is to increase the cutoff until the NaN's are gone. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="5pIITZVAAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="5pIITZVAAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="5pIITZVAAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: 姚懿 Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="5pIITZVAAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 04/17/2017 05:50PM Subject: [CP2K:8950] print MO_CUBES gave NaN Hi all, When I use the example regtest-gapw-1/c8_broy_gapw_all.inp to print out the MO_CUBES. It works fine. But if I change the basis set from 6-31Gxx to 6-311Gxx it gave me the cube files with NaNs in it. Have you ever seen this problem or do you have an idea of where is the problem? Yi I use cp2k 3.0 the modified input====&GLOBAL PROJECT c8_broy_gapw_all PRINT_LEVEL MEDIUM RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH&END GLOBAL &FORCE_EVAL METHOD QS &PRINT &FORCES ON &END &END &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL LSD &MGRID NGRIDS 4 CUTOFF 100 &END MGRID &QS METHOD GAPW MAP_CONSISTENT EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF SCF_GUESS ATOMIC MAX_SCF 50 EPS_SCF 5.0e-3 &SMEAR METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 500. FIXED_MAGNETIC_MOMENT 0.0 &END &MIXING METHOD BROYDEN_MIXING ALPHA 0.1 BETA 1.0 NBUFFER 8 &END ADDED_MOS 20 &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &PRINT #&MO # &EACH # QS_SCF 100 # &END # ADD_LAST NUMERIC # EIGENVALUES # OCCUPATION_NUMBERS #&END &MO_CUBES NHOMO 64 NLUMO 20 WRITE_CUBE T &END &END &END DFT &SUBSYS &CELL ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL &KIND C BASIS_SET 6-311Gxx POTENTIAL ALL &END &TOPOLOGY COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY &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 href="javascript:" target="_blank" gdf-obfuscated-mailto="5pIITZVAAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="5pIITZVAAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" 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/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" 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/optout</a>. </blockquote></div></div>