Dear Suraj,
if you want any kind of meaningful answer, you should provide the input
and output of the job and the script you have used to run it.
kind regards
On 18/07/2024 07:50, Suraj P wrote:
Dear QE users,
I have three queries about restarting a job. The job I was running was the
relaxation of a 3x4 supercell of Ni(111) surface in the computer cluster
(maximum wall time is 72 hours). My queries about this job are:
1) This job (attached both input and output file) couldn't be completed in 72
hours. However, its written convergence was achieved. But I also need the final
atomic positions which it hasn't calculated because job was terminated due to wall
time of 72 hours. Hence I have restarted the job by adding restart_mode='restart'
in the & control section (restart output file attached). The job started fine
by reading atomic positions and unit cell from the directory (outdir). Also,
initial density read from the file.
But it couldn't read wfcs (message: cannot read wfcs: file not found). Kindly
let me know should I add any command to save wfcs in outdir.
2) I have started the same job from scratch to check for any issue. I have
found that in outdir there is no folder created in the name of this job. But
for other jobs I have seen a folder will be automatically created where in the
files charge density.dat, wfc.dat, data-file-schema.xml and.UPF will be
present. Is there any mistake in input file.
I have tried the restart option with other small jobs, which works fine, but not working with my current calculation. Im using quantum_espresso-6.8 and openmpi-5.0.3 compiler. Kindly let me know why this relaxation job is not creating a folder in outdir and is there any option to trouble shoot this issue.
3) In my calculation I require a scf accuracy of 10e-3 Ry. Is there any option
to be set in the input file to limit the scf accuracy to about 10e-3?
4) I have currently used K points as 1 1 1. Will the convergence be achieved
faster if I increase K points to 3 3 1.
Thanking you,
Suraj
Research student, IIT Kharagpur
input:https://drive.google.com/file/d/1PPb6PvDpJECKrtNUSL8RzI73V7XL1zSW/view?usp=drive_link
output1:https://drive.google.com/file/d/1Hb5mqXD5Wr3jpE81Aww7v0h_Uqa96bX4/view?usp=drive_link
output2afterrestarting:https://drive.google.com/file/d/12suf8CbOun1JpA_vewfQJgApD05QotpC/view?usp=drive_link
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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