Dear all
I am using DFTtoolbox to draw fat band for Ni3SiTe8. However, I am puzzled.
The crystral structure is obtained from experiment, so I omit the procedure of
doing structure relax. Than I submit the commands one by one
srun -n 128 pw.x scf.out
srun -n 128 pw.x bands.out
srun -n 1 bands.x
Dear, dedevelopers and subscribers.
I'm Jerry from Peking University.
I configure by option ./configure
and make by option make all.
After that I run PW/examples/example01 (by option ./run_example) succesfully.
and when I use the input file this example (al.scf.david.in) (by option pw.x
scf.out).
On 18/04/2024 15:14, 孙昊冉 wrote:
Dear Professors and Experts:
When I use pw.x to relax a cell structure. I meet a question that "= Bad
termination of one of your application processes =rank 0 pid... running
at ... =exit status: 3." I wonder that what is the exactly meaning of
exit status:
Can't reproduce
Paolo
On 12/04/2024 09:43, Sol Loja via users wrote:
Dear QE Users Forum,
I am encountering the following error after running a nscf calculation
on QE 7.2:
%%
task # 0
from
For completeness, I use QE version 7.2.
niedz., 14 kwi 2024 o 14:30 Dawid Ciszewski
napisał(a):
> Hello QE users and developers,
>
> I tried to run lambda.x to calculate Tc for my graphene layer, but I got the
> following error:
>
>
> Error termination. Backtrace:
> At line 61 of file
Dear users and developers,
How can i add GPU in this input/slurm?
Or i need plugin for QE?
Bes regards,
--
Vorobyev Stepan
ITMO university , Infochemistry science centre
TiO2101.slurm
Description: Binary data
calculation = 'relax'
etot_conv_thr = 6.00d-05
forc_conv_thr
hdf5 files are in portable format, one per k-point, independent upon the
number of processors and the kind of parallelization.
prefix.wfc* files are in nonportable binary format, one per processor,
depend upon the number of processors and the kind of parallelization.
For reasons that is too
On 19/04/2024 10:21, Dawid Ciszewski wrote:
At line 61 of file lambda.f90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
look at line 61 of file lambda.f90: it reads the first line of the
input. You are not reading the input file.
Paolo
--
Paolo Giannozzi, Dip.
Dear developers and users,
I tried to run GPU version of QE for electron phonon coupling calculation on an
a100 card. The structure relaxation and self-consistent calculation are
successful. However, when I did phonon calculation, my job crashed with a
strange error:
##
