DFTB ERROR
irti
irtazah... at gmail.com
Mon Apr 27 23:30:16 UTC 2015
Dear CP2K users,
I am trying to do DFTB calculations with CP2k. I am getting this error
message
**************************************************************************
*** 01:22:04 ERRORL2 in input_section_types:section_vals_val_get ***
*** processor 0 :: err=-300 Value requested, but no value set getting ***
*** value from keyword GMAX of section EWALD ***
**************************************************************************
Here is my DFTB section
METHOD DFTB
&DFTB
HB_SR_GAMMA T
SELF_CONSISTENT T
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH ./dftb_params/scc/
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD uff_table
&END PARAMETER
&END DFTB
When I tried
DO_EWALD F
then it ran without any error but gave poor energy values.
Please help me about this particular error.
Thanks.
Best, Irtaza
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