[QE-users] DFT-D3 in Quantum espresso

[Giuseppe Mattioli]

Dear Paolo
I've tested the DFT-D3 implementation, and I report that there are  
differences in functional names between the standard Modules/funct.f90  
list and the dft-d3/core.f90 list. A regular input such as this

     vdw_corr='grimme-d3',
     input_dft='b3lyp',

is refused because of this hardcoded definition in core.f90

      case ("b3-lyp")
            rs6 =0.278672
            s18 =1.466677
            rs18=4.606311

with the final stop

             call stoprun( 'functional name unknown' )

I've substituted b3lyp-->b3-lyp in all entries of core.f90 and  
everything seems to work correctly...

HTH
Giuseppe


Quoting Paolo Giannozzi <p.giannozzi at gmail.com>:

> On Thu, Apr 12, 2018 at 11:14 AM, Priya Shrivastava <
> priyashrivastava16 at gmail.com> wrote:
>
> 1. Do i need to compile dft-d3 again or is it pre-compiled already when i
>> first installed qe-6.2.1 by make all
>>
>
> it is already compiled, no need to do anything
>
> 2. if not then which tag should i use to invoke dft-d3 calculation
>>
>
> unfortunately the documentation of DFT-D3 is missing. Use vadiable
> vdw_corr, specifying one of the following: 'grimme-d3', 'Grimme-D3',
> 'DFT-D3', 'dft-d3'
>
> Also for dft-d2 , i have generated the parameters by running
>> generate_vdw_kernel_table.x
>>
>
> generate_vdw_kernel_table.x produces a file used by vdW-DF and similar
> non-local functionals. No relation with dft-d2.
>
> PAolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>