[QE-users] Problem with restart_mode='restart'

[Lorenzo Paulatto]

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
> _______________________________________________
> 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 listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240718/93f7959a/attachment.html>