[QE-users] Issue with ONCV pseudos and projwfc.x (lforcet=.true.)

[Andrea Ferretti]

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with us in the past is to simply regenerate the pseudo with a newer 
version of the oncv code.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:   guido.menichetti at iit.it 
>              guido.menichetti at df.unipi.it       
>              menichetti.guido at gmail.com
> ****************************************
> 
>

-- 
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