[Pw_forum] K UPP PBE

[Mehmet Topsakal]

Dear Alexander,

You can find K-PBE US here :  http://www.physics.rutgers.edu/gbrv/


On Wed, Jul 23, 2014 at 10:48 AM, Alexander Martins <alex.msilva08 at gmail.com
> wrote:

> Hi,
> I need a Vanderbilt UPP/PBE for K atom. I've already download the last
> Vanderbilt code(2006) but I did not compile with gfortran. Someone could
> send me this UPP?
>
> Thanks,
>
> Alexander.
> Em 23/07/2014 11:51, "Valentina Cantatore" <valecantatore at gmail.com>
> escreveu:
>
> Thank you very much for your answer.
>
> Valentina Cantatore
>
>
> 2014-07-23 14:08 GMT+02:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>:
>
> On Wed, 2014-07-23 at 11:36 +0200, Valentina Cantatore wrote:
>>
>> > I'm trying to run a full relativistic GW calculation on a CH3NH3PbI3
>> > perovskite.
>>
>> I don't think fully relativistic GW is implemented
>>
>> P.
>>
>> > I'm using full relativistic pseudopotentials (such as
>> > Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF) but I have some troubles in how to
>> > run calculations.
>> >
>> >
>> > According to the GWL manual I need to run a scf calculation (or nscf
>> > one) using a Gamma-only sampling. But, if I want to use a full
>> > relativistic pseudopotential I need to use noncolin  and lspinorb
>> > right. Obviously, as the scf run starts I get the error "gamma_only
>> > and noncolin not allowed".
>> >
>> >
>> > How can I overcome this problem and run the full relativistic GW
>> > calculations?
>> >
>> >
>> > Thank you for your kind answer.
>> >
>> >
>> > Valentina Cantatore
>> > PostDoc Researcher at DISIT
>> > Università del Piemonte Orientale, Alessandria, Italy
>> >
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-- 
Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Postdoctoral Associate,
www.researchgate.net/profile/Mehmet_Topsakal
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