[Pw_forum] SCAN + rVV10

[Giuseppe Mattioli]

Dear Subrata
You can use every kind of PP that can be generated in the correct UPF  
format used by Quantum ESPRESSO. Of course in the case of "exotic"  
codes, i.e., never used before in QE, you should check that everything  
is OK by performing extensive tests on simpler systems.
HTH
Giuseppe

Quoting Subrata Jana <subrata.jana at niser.ac.in>:

> Dear Giuseppe,
> Then it is possible to generate pseudopotential for meta-GGA using APE
> (atomic pseudopotentials engine) code and use it back in QE? APE supported
> with libxc and I think the implementation of SCAN in QE also through libxc.
>
> With Regards,
> Subrata Jana
>
> On Fri, Nov 24, 2017 at 5:16 AM, Giuseppe Mattioli <
> giuseppe.mattioli at ism.cnr.it> wrote:
>
>>
>> Dear Subrata
>> AFAIK It is not possible to generate meta-GGA pseudo potentials with
>> atomic yet.
>> Best
>> Giuseppe
>>
>> Subrata Jana <subrata.jana at niser.ac.in> ha scritto:
>>
>> > Dear users,
>> > I want to do some rVV10 dispersion corrected calculation using SCAN
>> > meta-GGA for my MoS2 bilayer. It is possible to generate pseudo potential
>> > for Mo and S for SCAN meta-GGA using atomic code that is inside the QE ?
>> If
>> > yes then what is the procedure ?
>> >
>> > Regards,
>> > Subrata
>>
>>
>>
>> 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>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>



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>