[CP2K:6403] CP2K Hangs

Irtaza Hassan irtazah... at gmail.com
Tue Apr 28 01:28:01 CEST 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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