[CP2K:4538] error info with dftd3 for H2O molecule
JianJun Yang
jjyan... at gmail.com
Tue Aug 27 04:01:27 UTC 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
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