Dear Q-E team and users
I submitted a job with 40 atoms system and it works for more than one
week. But, due to the my quota limitation the run has been terminated
and H ave got the following message when batching my sh job script :
/" Job 162697 is running on comp017//
//sh: gnuplot:
Dear Quantum Espresso Users and Developers,
I am struggling with calculation of superconducting transition temperature.
The main problem is k- and q-points numbers. It might be worth mentioning
that I am following this instruction (
On Tue, 15 Feb 2022 at 18:40, Lorenzo Paulatto <
lorenzo.paula...@sorbonne-universite.fr> wrote:
> Thank you Prasenjit, I tested it and it seems correct. I also fixeda
> couple of bugs in plotbands.
>
> Do you want to do a pull request yourself for the file ? (In that case
> I'ld ask you to
Dear QE users,
This email is to announce the opening of the call for applications for the
"Wannier 2022 Summer School" to be held at ICTP (Trieste, Italy) from 16 to 20
May 2022.
The application deadline has been extended to 20 March 2022. Applications can
be submitted on the event page [1],
Thank you Prasenjit, I tested it and it seems correct. I also fixeda couple of
bugs in plotbands.
Do you want to do a pull request yourself for the file ? (In that case I'ld ask
you to remove the debug lines) or should I take care to do it?
thank you again
Dr. Lorenzo Paulatto
IdR @ IMPMC -
Dear William,
Here it is:
calculation='scf'
restart_mode='from_scratch',
prefix='CoO2'
pseudo_dir = '../pseudo/'
outdir='./tmp'
/
ibrav = 0,
nat = 3,
ntyp = 2,
ecutwfc = 90.0,
ecutrho = 1080.0,
nspin = 2,
starting_magnetization(1) = 0.5,
Dear Iurii TIMROV,
I really appreciate your help. I will check all the given suggestion. When it
comes to the structure I used VESTA to vizualize, and everything seems good
using this unit cell. I have alredy check the structure data base, and you
right, there are some differences. if it is
