[QE-users] The virtual.x problems

[Fabio Costa]

Hi Pietro

Thank you for your help. I did as you said, and it worked fine with the development version.

Fábio Costa
________________________________
De: users <users-bounces at lists.quantum-espresso.org> em nome de Pietro Delugas <pdelugas at sissa.it>
Enviado: terça-feira, 26 de fevereiro de 2019 07:43
Para: users at lists.quantum-espresso.org
Assunto: Re: [QE-users] The virtual.x problems


Hi Fabio


can you try to download the 6.3-backports version from here


https://gitlab.com/QEF/q-e/tree/qe-6.3-backports ?


or better  you can download directly the  development version from gitlab or github.

Pietro


On 25/02/19 20:14, Fabio Costa wrote:
Thanks for the assistance Pietro

I understood the point of mixing elements with different valence electrons. But even when I try to mix together isoelectronic species (such as Si and C), the generated output file NewPseudo.UPF has no information.

At first I tried to use the virtual.x that comes within QE 6.3, and also tried with this updated version , after making a new virtual.x, based on these instructions:
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33969.html

The outcome is always the same: the program ends with this fortran runtime error, and the output file comes with two lines of text:
<?xml version="1.0" encoding="UTF-8"?>
<UPF version="2.0.1">

I already tried to reinstall the whole QE, but nothing has changed.

Fábio Costa
________________________________
De: users <users-bounces at lists.quantum-espresso.org><mailto:users-bounces at lists.quantum-espresso.org> em nome de Pietro Delugas <pdelugas at sissa.it><mailto:pdelugas at sissa.it>
Enviado: segunda-feira, 25 de fevereiro de 2019 14:46
Para: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Assunto: Re: [QE-users] The virtual.x problems


Hi Fabio


Pseudos from pseudo-dojo are perfect, they are norm-conserving and they are in upf format.

 You have to keep in mind that VCA has sense  for isovalent atoms e. g C  with Si. Ga.  and In.

Also pseudos would better  be built with the same number of projectors.

Mixing pseudos with a different number of valence electrons like B and Si is most likely not going to work.

I checked B with Si though,  and disappointingly the program produces an upf file.  I think that it would be  useful at least to print out a very evident  warning about the usability of such  file.

Pietro





The problem is the

On 25/02/19 11:58, Fabio Costa wrote:
Thanks for the quick reply

To perform this task, I downloaded the full table of PP from pseudo dojo, with the following settings:

Type:NC SR (ONCVPSP v0.4)
XC: PBE
Accuracy: standard
Format: upf

My attempts so far were to mix B-C and Si-Al, both unsuccessful. Maybe my mistake is in the choice of these PP files, and if so, where can I get the adequate ones to work with the virtual.x?

Thank you all for the assistance
Fábio Costa
________________________________
De: users <users-bounces at lists.quantum-espresso.org><mailto:users-bounces at lists.quantum-espresso.org> em nome de Pietro Delugas <pdelugas at sissa.it><mailto:pdelugas at sissa.it>
Enviado: segunda-feira, 25 de fevereiro de 2019 09:05
Para: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Assunto: Re: [QE-users] The virtual.x problems


Hi Fabio

I just tried current version with Al-Ga Ga-In Al-In C-Si Si-Ge P-As, which are more or less all of pairs which come to my mind where virtual can be used, and apart from Al-Ga where it doesn't work because Ga pseudo has usually d semicores every seems to work fine.

Please le me have the 2 pseudos you are trying to mix.

Pietro

On 24/02/19 23:41, Fabio Costa wrote:

Hello everybody



Sorry for reopening this post, but Im currently struggling to work with this virtual.x tool.



I’m working with QE v.6.3, and tried to do the task with both the updated and original version of virtual.x. After inputting the PP to mix together, the program generates the output file, but ends with the message:



At line 215 of file write_upf_v2.f90

Fortran runtime error: End of file



Also, when I open the output PP, NewPseudo.UPF, it contains the following text:



<?xml version “1.0” encoding=”UTF-8”?>

<UPF version=”2.0.1”>



Thank you all for any assistance



Cheers

Fábio Costa



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