[QE-users] Splitting Hubbard U directory question

[Vahid Askarpour]

Dear Iurii,

Thank you for your clear and detailed explanation. I have launched the calculations as you suggested and they are running fine.

Best,
Vahid

On Nov 22, 2021, at 6:08 AM, Iurii TIMROV via users <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Dear Vahid,

The HP calculation can be split and parallelized. It depends how you want to do this. In example 7 of HP one needs to perturb two atoms, one Mn atom and one Ni atom. So we can split the HP calculation into two - in this case, we need to have different "outdir" for these two independent calculations, say TMP1 and TMP2.  You would need to run the PW calculations once (e.g. using TMP1) and then copy temporary files from TMP1 to TMP2. Then you run HP by perturbing Mn and using TMP1, and run HP by perturbing Ni and using TMP2. Once the calculation is finished successfully, you need to copy the output of TMP2/HP to TMP1/HP and then run the final step with  compute_hp = .true. and using TMP1.

On top of that, you can parallelize each calculation over q points using start_q, last_q, and sum_pertq. In this case, you would need to further split TMP1 into subfolders and TMP2 into subfolders, if you want to run this in parallel (if you run it sequentially, then no need to split TMP1 and TMP2 subfolders).

I hope this clarifies a bit how to do it.

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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Vahid Askarpour <vh261281 at dal.ca<mailto:vh261281 at dal.ca>>
Sent: Sunday, November 21, 2021 1:29:10 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Splitting Hubbard U directory question

In case anyone might be trying this, I ended up creating two self-consistent folders and ran step1.in in one and step2.in in the other.

Cheers,
Vahid

> On Nov 20, 2021, at 7:07 PM, Vahid Askarpour <vh261281 at dal.ca<mailto:vh261281 at dal.ca>> wrote:
>
> Dear QE community,
>
> In the HP/examples/example07, the scf.in, step1.in and step2.in have the same outdir as stated in the HP documentation which in this case is
>
> outdir='/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/'
>
> But when I run step1.in and step2.in at the same time in the outdir or in separate folders, only one HP subfolder is create in the outdir where step1 and step2  jobs both write to this HP subfolder. How do I create different HP subfolders for step1.in and step2.in?
>
> Thank you,
> Vahid
>
> Vahid Askarpour
> Department of physics and atmospheric science
> Dalhousie University
> Halifax, NS
> CANADA
>
>
>
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