[QE-users] restart tag not available in hp.x (qe-6.6)

[Iurii TIMROV]

Dear N.Rajeev Kumar M.Phil,


The HP code currently does not allow to restart from the interrupted run. However, mind you that what you already computed is not meaningless. You can use the keywords perturb_only_atom, start_q, and last_q to continue the calculation. Check the examples 6 and 7 in QE/HP/examples and the HP documentation:

http://www.quantum-espresso.org/Doc/INPUT_HP.html


In the beginning of the output file the HP code prints which atoms will be perturbed. Check for "Atom which will be perturbed" in the HP output file. The calculation can be parallelized by using the keyword  perturb_only_atom and by specifying the index of each atom that must be perturbed. Note that for each of these atoms that will be perturbed, you have a grid of q points (these q points can also be parallelized using start_q and last_q - but if you do not want then do not parallelize over q points). At the end of the calculation, you need to collect the results in one temporary directory and run the final step by setting compute_hp = .true.


To understand the meaning of what are these perturbed atoms and what are these q points, I invite you to check these two methodological papers: PRB 98, 085127 (2018) and PRB 103, 045141 (2021).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Rajeev Kumar <rajeev4303 at gmail.com>
Sent: Tuesday, May 18, 2021 7:58:50 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] restart tag not available in hp.x (qe-6.6)

Dear Users and Developers,

I am doing hubbard U parameter
estimation for my system following an example as HP/example09.

The scf has been completed( 2hr wall time), but hp.x has not completed (since convergence has not been achieved for 30hrs) and wall time has completed.

So I would like restart the calculation but restart tag is not available. (max seconds is available).

https://www.quantum-espresso.org/Doc/INPUT_HP.html

could you suggest me the ways to run(complete) the job within the time.

thanks in advance and regards,
Rajeev

**************************************************************************************************************
N.Rajeev Kumar M.Phil,
Research scholar
Department of Theoretical Physics,
University of madras, (Guindy Campus)
chennai-600025
India
email : rajeev4303 at gmail.com<mailto:rajeev4303 at gmail.com>
Mobile :+91-9600136160
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