[Pw_forum] K UPP PBE

[Alexander Martins]

  Thank you Mehmet.

  This PP must be in the QE page...


2014-07-23 12:52 GMT-03:00 Mehmet Topsakal <mtopsaka at umn.edu>:

> 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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>>
>>
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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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