[CP2K:8950] print MO_CUBES gave NaN

[hut... at chem.uzh.ch]

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: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: 姚懿 
Sent by: cp... at googlegroups.com
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====



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