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-boun...@lists.quantum-espresso.org> em nome de Pietro Delugas <pdelu...@sissa.it> Enviado: segunda-feira, 25 de fevereiro de 2019 14:46 Para: users@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-boun...@lists.quantum-espresso.org><mailto:users-boun...@lists.quantum-espresso.org> em nome de Pietro Delugas <pdelu...@sissa.it><mailto:pdelu...@sissa.it> Enviado: segunda-feira, 25 de fevereiro de 2019 09:05 Para: users@lists.quantum-espresso.org<mailto:users@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 _______________________________________________ users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
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