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

hut... at pci.uzh.ch hut... at pci.uzh.ch
Thu Aug 8 09:10:18 CEST 2013


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
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: JianJun Yang 
Sent by: cp... at googlegroups.com
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+uns... at googlegroups.com.
 To post to this group, send email to cp... at googlegroups.com.
 Visit this group at http://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/groups/opt_out.
  
  




More information about the CP2K-user mailing list