If you compile QE with HDF5 support, binary data files are written in HDF5
and readable using external software (e.g. python scripts). Fortran
binaries are readable only from fortran.
Paolo
On Mon, Sep 20, 2021 at 8:24 PM Tharindu W-fernando via users <
users@lists.quantum-espresso.org> wrote:
>
Dear Takahiro Chiba,
normally I don't set the max_seconds option expecting that the job runs
undefinitively.
The large number of steps is due to difficulties in convergence.
I'm going to verify if the problem is due to the batch queue system.
Best regards,
Mauro.
Il giorno mar 21 set 2021 alle ore
Dear Paolo,
all the 3 conditions you are reporting should not be the case.
I'm going to investigate with our HPC manager.
Best regards,
Mauro.
Il giorno mar 21 set 2021 alle ore 08:56 Paolo Giannozzi <
p.gianno...@gmail.com> ha scritto:
> On Mon, Sep 20, 2021 at 5:52 PM Mauro Sgroi <
> maurofranc
Funny: I have always called "primitive" the 2-atom cell. "conventional" the
8-atom one. Anyway, the 2-atom diamond structure (fcc lattice) is simply
ibrav=2, a=lattice parameter (A)
or
ibrav=2, celldm(1)=lattice parameter (a.u.)
(lattice parameter=side of the cube) plus
ATOMIC_POSITIONS (alat)
Dear Mauro,
sometimes the way in which remote shell behave could stop the child
processes.
If you are running programs over SSH and if the connection drops, the
session will be terminated, and all the executed processes will stop.
To avoid that you may use the *nohup *(No Hang Up) command.
In my s
Dear Paolo,
I take no responsibility to which unit cell is called what, I can never
remember... Maybe my mind is too primitive to recognize the correct convention
;-)
I tried using ibrav=2 etc. for the 2-atom UC, but the results were (almost)
identical to the ibrav=0 2-atom UC input:
(Tensor
Dear Users
I have been trying to incorporate electric fields in my calculations.
Actually I need to check the effect of the electric field on the LDOS of my
system. So I am confused about the use of lefield or tefield.
And other thing is I am confused about the nature of smearing if I go ahead
wit
Dear Carlo,
Thanks a lot!
This should not happen because I'm using a queue batch system based on PBS.
So normally if I close the terminal the jobs continue to run smoothly.
Ciao,
Mauro.
Il giorno mar 21 set 2021 alle ore 10:31 Carlo Nervi
ha scritto:
> Dear Mauro,
> sometimes the way in which re
Sorry probably I am misunderstanding you question.
Are you taking into account the band folding when you compute the mass tensor
in the cubic supercell ?
If I have understood well what you are doing, you should compare the
conduction-band’s effective masses at Gamma in the cubic supercell wit
Good afternoon, ladies and gentlemen!
Unfortunately, I cannot implement the continuation of the calculation in QE in
the 'scf' mode after the end of the maximum specified time in the 'max_seconds'
parameter. I am unable to apply the instructions for using the restart_mode =
'restart' para
Oops ... you need to change Modules/qexsd_init.f90 as done here:
https://gitlab.com/QEF/q-e/-/merge_requests/1563/diffs?commit_id=521042c09a996738e6490693a41ed4b6d0a26746
Thank you for reporting this
Paolo
On Mon, Sep 20, 2021 at 10:47 AM Mahmoud Payami Shabestari <
mpay...@aeoi.org.ir> wrote:
>
Dear Sir,
Greetings of the day! Sir, is there any tutorial from your group helping
users to calculate band offset and interface properties of
metal-semiconductor systems using Quantum Espresso software. Hope you help
as soon as possible.
Yours sincerely,
Dr. Aniruddh Bahadur Yadav
Velagapudi Ram
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