GTH pseudopotentials for yambo and qe

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GTH pseudopotentials for yambo and qe

Postby perezlist2015 » Tue Feb 24, 2015 6:41 pm

hi

I have located existing GTH pseudopotentials that include the full-shell semicore states. I am interested in a couple of oxides. For instance, i have a copper GTH pseudo for which 19 out of 29 electrons are pseudised (3s2 3p6 4s1 3d10).
I seem to remember that the GTH and HGH type of norm conserving pseudopotential is harder than others (Troullier-Martins).

Does yambo work on GTH pseudos? Is there any reason for me not to use GTH? would you recommend a conversion procedure from the Mathias Krack provided GTH pseudos (abinit and cp2k format) into the UPF format of quantum espresso and yambo? apparently there is a pseudowavefunction parameterised on a grid that is required in the UPF format, but that is not present in the analytical polynomial description of the GTH (Mathias Krack) pseudos. Is this a problem? ( I accessed the Mathias Krack webpage with the GTHs via the abinit.org webpage)

regards

Dr Manuel Pérez Jigato, Chargé de Recherche
Luxembourg Institute of Science and Technology (LIST)
Materials Research and Technology (MRT)
41 rue du Brill
L-4422 BELVAUX
Grand-Duché de Luxembourg
Tel (+352) 47 02 61 - 584
Fax (+352) 47 02 64
e-mail manuel.perez@list.lu
perezlist2015
 
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Re: GTH pseudopotentials for yambo and qe

Postby perezlist2015 » Tue Feb 24, 2015 6:49 pm

hi

in relation to the above: if I generate my own norm-conserving troullier-martins pseudopotentials by means of OPIUM, I can get out a pseudopotential file in the "ncpp" format, which seems to be an old/fomer format used in qe (pwscf), I cannot see any way of getting out an UPF formatted file from OPIUM

can the ncpp formatted file be converted into UPF format? or else, this is not necessary? ie ncpp is directly readable by qe and yambo?

thanks

Dr Manuel Pérez Jigato, Chargé de Recherche
Luxembourg Institute of Science and Technology (LIST)
Materials Research and Technology (MRT)
41 rue du Brill
L-4422 BELVAUX
Grand-Duché de Luxembourg
Tel (+352) 47 02 61 - 584
Fax (+352) 47 02 64
e-mail manuel.perez@list.lu
perezlist2015
 
Posts: 11
Joined: Wed Feb 18, 2015 8:37 pm

Re: GTH pseudopotentials for yambo and qe

Postby Daniele Varsano » Tue Feb 24, 2015 6:52 pm

Dear Manuel,
If I'm not wrong GTH pseudos comes as parameter of some analytical form.
I think that once you have converted the pseudos in a format to be used with espresso or abinit, it should not be a problem to use them. As you say they are harder and a larger plane-wave cutoff is needed to achieve convergences.
About the conversion in UPF format, you should ask to qe mailing list, hopefully they will help you on this task.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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