Dear Andrea and Guido
I would add further warning: test the pseudos, because I’ve obtained
different total energies for the same species and input by building
the oncvpp code with different compilers, and even ghost states when
compiling 3.3.1 with gfortran 4.9 some time ago. Lorenzo Paulatto
rebuilt the entire sg15 library of ONCVPPs with the pseudo wave
functions, and I’m happily using his files. Maybe you can ask him,
because I cannot share them at the moment.
HTH
Giuseppe
Guido Menichetti <[email protected]> ha scritto:
Hi Andrea,
Thank you very much for your help and the quick answer.
I will try to re-build the pseudo following your recipe.
Thank you again.
Have a nice day
G.
Il giorno gio 3 gen 2019 alle ore 12:52 Andrea Ferretti <
[email protected]> ha scritto:
Hi Guido,
I think the issue can be related to the lack of atomic orbitals in the
oncv upf files.
From the link you report, I see number_of_wfc="0" for all of the
pseudo's.
(These are not the beta projectors, there by construction, but auxiliary
atomic orbitals needed for atomic projections, DFT+U, etc).
If you really want to use these pseudos, a possible solution that worked
with us in the past is to simply regenerate the pseudo with a newer
version of the oncv code.
For instance, the following procedure worked with me:
* extract the oncv input file from the given UPF files without atomic wfc
* download and compile a recent version of the oncv code (v3.2.3 worked
for me)
* adapt the PP input file to this version of oncv (if I remeber correctly
a few input flags changed). Select upf output fmt
* re-generate the pseudo (a different and larger radial grid will
generated). Atomic wfcs should be there.
* possibly check that the two pseudos give almost identical results
take care
Andrea
>
> I have an issue with ONCV pseudopotentials (taken from
http://www.quantum-simulation.org/potentials/sg15_oncv/) and projwfc.x.
>
> I used qe-6.3, q-e-develop (updated 29/12/2018) versions to test this
issue.
>
> I used the example in PP/examples/ForceTheorem_example as simple test.
> Following the example, I ran pw.x < sr.in > sr.out_sg15 with the
scalar-relativistic pseudopotential.
> Then I ran pw.x < par.in > par.out_sg15 with the full relativistic
pseudo.
> At the end I ran projwfc.x < proj_par.in > proj_par.out but it resturns:
>
> ** On entry to ZGEMM parameter number 13 had an illegal value
>
> The input and output files together with the pseudos are shared in the
following link.
>
>
> I hope you can help me to solve this issue.
> Thank you for your work,
> Kind Regards
>
> Guido
>
> --
> ***************************************
> Guido Menichetti
> Post-Doc researcher in Solid State Physics
> Istituto Italiano di Tecnologia
> Graphene Labs: Theory and technology of 2D materials
> Address: Via Morego, 30, 16163 Genova
> Email: [email protected]
> [email protected]
> [email protected]
> ****************************************
>
>
--
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
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--
***************************************
Guido Menichetti
Post-Doc researcher in Solid State Physics
Istituto Italiano di Tecnologia
Graphene Labs: Theory and technology of 2D materials
Address: Via Morego, 30, 16163 Genova
Email: [email protected]
[email protected]
[email protected]
****************************************
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
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E-mail: <[email protected]>
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