[QE-users] The virtual.x problems

[Fabio Costa]

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> em nome de Pietro Delugas <pdelugas at sissa.it>
Enviado: segunda-feira, 25 de fevereiro de 2019 09:05
Para: 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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