[CP2K:8950] print MO_CUBES gave NaN

[姚懿]

Thanks, it works.

YY

On Tuesday, April 18, 2017 at 9:57:02 AM UTC-4, jgh wrote:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: 姚懿 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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