[CP2K:7045] Re: Molecular crystal in a triclinic cell
nedo... at gmail.com
Wed Oct 14 00:25:29 CEST 2015
Thanks a lot. The default cutoff is ~20 angstroms, according to the manual,
which is actually almost equal to my cell size in the longest direction (22
A). I suppose, default would be acceptable for the very first try.
Again, thank you.
On Tuesday, October 13, 2015 at 3:37:51 PM UTC-6, S Ling wrote:
> Please try the following setting, and it should work, but you may need to
> check the convergence of R_CUTOFF (check the online manual for the default
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> POTENTIAL_TYPE PAIR_POTENTIAL
> TYPE DFTD3
> PARAMETER_FILE_NAME ./dftd3.dat
> REFERENCE_FUNCTIONAL PBE
> CALCULATE_C9_TERM T
> &END PAIR_POTENTIAL
> &END VDW_POTENTIAL
> &END XC
>> Hello again,
>> As Matt suggested, the two-step optimization went more smoothly. As one
>> might expect, the PBE + non-local vdw term result in underestimated (by at
>> least 30%) cohesive energy and underestimated material density. Can someone
>> help me with anything ready to use for the DFT+D3 scheme (p. 14 of
>> http://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_vdw.pdf) in
>> CP2K? I checked out the supplement to the Grimme paper (
>> but this info is a bit beyond my level of expertise in these calculations.
>> I am using CP2K v. 2.4.0.
>> Thanks a bunch.
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