<div dir="ltr">Thanks, Juerg. On Thursday, 8 August 2013 01:10:18 UTC-6, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="n8uTvVBy1FUJ">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="n8uTvVBy1FUJ">cp...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="n8uTvVBy1FUJ">cp...@googlegroups.com</a> From: JianJun Yang Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="n8uTvVBy1FUJ">cp...@googlegroups.com</a> 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 <a href="javascript:" target="_blank" gdf-obfuscated-mailto="n8uTvVBy1FUJ">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="n8uTvVBy1FUJ">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. </blockquote></div>