[CP2K:4538] error info with dftd3 for H2O molecule

JianJun Yang jjyan... at gmail.com
Tue Aug 27 06:01:27 CEST 2013


Thanks, Juerg.

On Thursday, 8 August 2013 01:10:18 UTC-6, jgh wrote:
>
> Hi 
>
> There is no D3 scaling value available for LDA (PADE). 
> REFERENCE_FUNCTIONAL PADE leads to an error. 
> You have two options 
> 1) specify the s6/s8/etc values in the input 
> 2) use another functional 
>
> regards 
>
> Juerg Hutter 
>
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Physical Chemistry Institute   FAX   : ++41 44 635 6838 
> University of Zurich               E-mail:  hut... at pci.uzh.ch<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zurich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: JianJun Yang 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 08/07/2013 05:45PM 
> Subject: [CP2K:4538] error info with dftd3 for H2O molecule 
>
> Dear All, 
>
> When I tested a MD job of a single H2O molecule with VDW_POTENTIAL, I got 
> an error information as "ERRORL2 in qs_dispersion_pairpot:qs_scaling_dftd3 
> processor 0  err=-300 condition FAILED at line 374" at the starting stage 
> of the calculation. However, when I used a similar input file for the 
> methanol molecule calculation, there is no problem. The problem occurs for 
> both versions of 2.3.43 (Development Version) and 2.2.426 (Release 
> Version). 
>
> The input file for the single H2O molecule is as follows: 
>   
> &GLOBAL 
>  PROJECT H2O 
>  RUN_TYPE MD 
>  PRINT_LEVEL LOW 
> &END GLOBAL 
>
> &FORCE_EVAL 
>  &DFT 
>   BASIS_SET_FILE_NAME /home/jjyang/cp2k/data/BASIS_SET 
>   POTENTIAL_FILE_NAME /home/jjyang/cp2k/data/POTENTIAL 
>   &MGRID 
>    CUTOFF 280 
>    REL_CUTOFF 40 
>    NGRIDS 5 
>   &END 
>   &SCF 
>    SCF_GUESS ATOMIC 
>    MAX_SCF 200 
>    &OT 
>     MINIMIZER DIIS 
>     PRECONDITIONER FULL_SINGLE_INVERSE 
>     &END 
>    &PRINT 
>     &RESTART 
>      &EACH 
>       MD 0 
>      &END 
>     &END 
>    &END 
>   &END 
>   &LOCALIZE 
>    METHOD CRAZY 
>    MAX_ITER 2000 
>   &END 
>   &PRINT 
>    &LOCALIZATION 
>     &WANNIER_CENTERS 
>      IONS+CENTERS 
>      COMMON_ITERATION_LEVELS 5 
>      FILENAME =h2o_wannier.xyz 
>     &END 
>    &END 
>   &END 
>   &XC 
>    &XC_FUNCTIONAL PADE 
>    &END 
>    &XC_GRID 
>     XC_DERIV NN10_SMOOTH 
>     XC_SMOOTH_RHO NN10 
>    &END 
>    &VDW_POTENTIAL 
>     DISPERSION_FUNCTIONAL PAIR_POTENTIAL 
>     &PAIR_POTENTIAL 
>      TYPE DFTD3 
>      PARAMETER_FILE_NAME /home/jjyang/cp2k/data/dftd3.dat 
>       
>
>     &END 
>    &END 
>   &END 
>  &END 
>
>  &SUBSYS 
>   &CELL 
>    ABC 10.0 10.0 10.0 
>   &END 
>   &COORD 
>     O   0.000000    0.000000   -0.065587 
>     H   0.000000   -0.757136    0.520545 
>     H   0.000000    0.757136    0.520545 
>   &END 
>   &KIND H 
>    BASIS_SET SZV-GTH-PADE 
>    POTENTIAL GTH-PADE-q1 
>   &END 
>   &KIND O 
>    BASIS_SET SZV-GTH-PADE 
>    POTENTIAL GTH-PADE-q6 
>   &END 
>  &END 
> &END 
>
> &MOTION 
>  &MD 
>   ENSEMBLE NVT 
>   
>   STEPS 10000 
>   TIMESTEP 0.5 
>   &THERMOSTAT 
>    TYPE NOSE 
>    &NOSE 
>     TIMECON 100 
>    &END 
>   &END 
>   TEMPERATURE 300 
>   &END 
>  &PRINT 
>   &RESTART 
>    &EACH 
>     MD 2000 
>    &END 
>   &END 
>  &END 
> &END 
>   
> --------------------------------------------------- 
> The error information displayed in the near beginning of the output is as 
> follows: 
>
> ...... 
>  GENERATE|  Number of Impropers generated:                                 
>     0 
>  GENERATE|  Number of 1-4 interactions generated:                         
>      0 
>
>  ******************************************************************************* 
>
>  ******************************************************************************* 
>
>  **                                                                       
>     ** 
>  **     #####                         ##              ##                   
>    ** 
>  **    ##   ##            ##          ##              ##                   
>    ** 
>  **   ##     ##                       ##            ######                 
>    ** 
>  **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    ##### 
>    ** 
>  **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   
> ##   ** 
>  **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ###### 
>    ** 
>  **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##     
>    ** 
>  **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##     
>    ** 
>  **           ##                                                    ##     
>    ** 
>  **                                                                       
>     ** 
>  **                                                ... make the atoms 
> dance   ** 
>  **                                                                       
>     ** 
>  **            Copyright (C) by CP2K Developers Group (2000 - 2011)       
>     ** 
>  **                                                                       
>     ** 
>  ******************************************************************************* 
>
>
>  **************************************************************************** 
>
>  *** 17:02:06 ERRORL2 in qs_dispersion_pairpot:qs_scaling_dftd3 processor 
> *** 
>  *** 0  err=-300 condition FAILED at line 374                             
> *** 
>  **************************************************************************** 
>
>
>
>  ===== Routine Calling Stack ===== 
>
>             3 qs_init_subsys 
>             2 quickstep_create_force_env 
>             1 CP2K 
>  CP2K| condition FAILED at line 374 
>  CP2K| Abnormal program termination, stopped by process number 0 
>  CP2K| condition FAILED at line 374 
>  CP2K| condition FAILED at line 374 
>  CP2K| Abnormal program termination, stopped by process number 9 
>  CP2K| Abnormal program termination, stopped by process number 12 
> ... 
>
> ------------------------------ 
>
> I have no idea how to fix it. Any suggestion would be appreciated! 
>   
> Jianjun   
>   -- 
>  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 cp2k+... at googlegroups.com <javascript:>. 
>  To post to this group, send email to cp... at googlegroups.com <javascript:>. 
>
>  Visit this group at http://groups.google.com/group/cp2k. 
>  For more options, visit https://groups.google.com/groups/opt_out. 
>    
>    
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130826/65bdf6b7/attachment.html>


More information about the CP2K-user mailing list