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

Re: [QE-users] The virtual.x problems

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

Re: [QE-users] Phonons with images

I recently removed many such checks that had become obsolete. Try commenting out the check. Paolo On Mon, Feb 25, 2019 at 1:53 PM Malte Sachs < malte.sa...@chemie.uni-marburg.de> wrote: > Dear all, > > I have tested the image-example for phonon calculations using > QuantumEspresso 6.3. In the

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

[QE-users] Phonons with images

Dear all, I have tested the image-example for phonon calculations using QuantumEspresso 6.3. In the case I am using these commands: mpirun -np 4 pw.x < ... mpirun -np 4 ph.x -ni 2 < ... mpirun -np 4 ph.x < everything works fine. However, using this: mpirun -np 2 pw.x < ... mpirun

Re: [QE-users] The virtual.x problems

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

Re: [QE-users] The virtual.x problems

Bummer I erroneously sent the message to the wrong address. Please ignore it ... Or read it  and send suggestionsSorry again PietroIl 25 feb 2019 10:47 AM, Pietro Delugas ha scritto: Per la verità nel caso Al-Ga fa una cosa pure peggiore che crashare ... produce un file che nel caso

Re: [QE-users] (no subject)

Try to run the code interactively, or on a single processor: this should tell you something more on why the code crashes. Also try a smaller number of k-points. Note that by default all Kohn-Sham orbitals are stored in memory. Paolo On Mon, Feb 25, 2019 at 1:31 AM Bharat Thapa wrote: > Dear

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