[CP2K:7045] Re: Molecular crystal in a triclinic cell

Alex 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.

Alex


On Tuesday, October 13, 2015 at 3:37:51 PM UTC-6, S Ling wrote:
>
> Hi
>
> 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 
> setting):
>
>      &XC
>        &XC_FUNCTIONAL  PBE
>        &END XC_FUNCTIONAL
>        &VDW_POTENTIAL
>          POTENTIAL_TYPE  PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>            TYPE  DFTD3
>            PARAMETER_FILE_NAME ./dftd3.dat
>            REFERENCE_FUNCTIONAL PBE
>            CALCULATE_C9_TERM  T
>          &END PAIR_POTENTIAL
>        &END VDW_POTENTIAL
>      &END XC
>
> SL
>
> On 13 October 2015 at 21:59, Alex <ned... at gmail.com <javascript:>> wrote:
>
>> 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 (
>> http://scitation.aip.org/content/aip/journal/jcp/132/15/10.1063/1.3382344#c78), 
>> 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.
>>
>> Alex
>>
>>
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