[QE-users] DFT-D3 in Quantum espresso

[Layla Martin-Samos]

Dear all we will try to clean up dft-d3 this week.

thank you for your reports

Layla

2018-04-16 12:14 GMT+02:00 Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>:

>
> 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
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180416/1e8f376a/attachment.html>