Warning when using HFX for a single molecule
eft rsd
rashe... at gmail.com
Wed Dec 16 15:35:27 UTC 2015
Dear CP2K folk,
I have two questions about employing the &HF flag for a relatively large
system.
My system consists of a single molecule made up by 70 atoms. I am using the
large basis of TZV2PX-MOLOPT-GTH-qx and the PBE0 functional with vdW
correction. This is how I wrote the functional flag
######################################################
&XC
&XC_FUNCTIONAL
&PBE
SCALE_X 0.75
SCALE_C 1.0
&END
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2
&END
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
PARAMETER_FILE_NAME ./dftd3.dat
REFERENCE_FUNCTIONAL PBE0
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&HF
FRACTION 0.25
&MEMORY
MAX_MEMORY 512
EPS_STORAGE_SCALING 1.0E-1
&END MEMORY
&SCREENING
EPS_SCHWARZ 1.0E-8
&END SCREENING
&END HF
&END XC
######################################################
The questions are:
)
1- I tested the functional on a small system of 3 atoms and that was done
within hours. However, for the large system of 70 atoms the calculations
took ages (and were finally interrupted due to resource limits). The
questions is: Is this a normal calculation period for HF? Are there CP2K
options that I can use to speed up the calculations?
2- When I checked what was printed out in the log file I found the
following message:
*** 22:23:54 WARNING in hfx_types:hfx_create_neighbor_cells :: Periodic
***
*** Hartree Fock calculation requested without use of a truncated or
***
*** shortrange potential. This may lead to unphysical total energies. Use
***
*** a truncated potential to avoid possible problems. hfx_types.F line
***
*** 1411
***
Since this is a single molecule (in a very large box), can I safely ignore
the warning?
Thanks,
ER
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