[QE-users] Reconstruction problem in hp.x

Sat Jan 15 16:34:53 CET 2022

Dear Iurii,

I rerun the hp.x using q-e-qe-7.0. I could avoid the same crash if I use a dist_thr=7.0 in the hp.in which seems to me quite large. Also some of the U parameters come out negative and some are "**********” which I guess they are too large for the format.

I will keep digging into the code to see if I can find the source of this crash.

Cheers,
Vahid

On Jan 12, 2022, at 8:31 AM, Vahid Askarpour <vh261281 at dal.ca<mailto:vh261281 at dal.ca>> wrote:

Dear Iurii,

Thank you for taking the time to look at my files. Yes, I did recompile hp.x first and then pw.x for QE-6.5. I did not realize that the dist_thr existed. The documentation online for QE is version 7.0 for QE and 6.6 for hp.x.

I will try the latest version of the code with dist_thr and that will hopefully resolve the issue.

I very much appreciate your suggestion.

Cheers,
Vahid

On Jan 12, 2022, at 8:20 AM, Iurii TIMROV <iurii.timrov at epfl.ch<mailto:iurii.timrov at epfl.ch>> wrote:

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

Dear Vahid,

You are using QE6.5. This is quite old. I recommend to use the latest version QE7.0 because it has different bug fixes.

I am surprised that increasing eps_dist does not solve the problem. Are you sure you do it properly? Did you recompile pw.x and hp.x after making this change? Note that in QE7.0 you do not need to do that because there is a new input parameter for hp.x which  is called dist_thr which replaces eps_dist. So in QE7.0 there is no need to recompile the pw.x and hp.x codes, instead just set dist_thr in the hp.x input and change its values from the default 6.d-4 (Bohr) to some larger value.

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: Vahid Askarpour <vh261281 at dal.ca<mailto:vh261281 at dal.ca>>
Sent: Tuesday, January 11, 2022 6:33:03 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Reconstruction problem in hp.x

Dear Iurii,

I asked permission from my supervisor if I could share the input files. He suggested that I share it with only you and not all the users in the Forum. Is it possible to send the files to you only?

Thanks,
Vahid

On Jan 11, 2022, at 4:47 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,

Could you share all your input and output files via Google Drive? I will have a closer look at this problem.

Greetings,
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: Tuesday, January 11, 2022 3:17:19 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Reconstruction problem in hp.x

Dear QE Community,

I am running Hubbard U on a relaxed slab of 96 atoms with a 25Angstrom vacuum. I generated all the response function matrices (using sum_pertq) but when using compute_hp to collect all the chi0 and chi matrices, I get the following error:

   Many lines similar to the ones below

    Missing chi element for: na=   288  nb=    89  dist=  21.669460

     Missing chi element for: na=   288  nb=    91  dist=  19.080347

     Missing chi element for: na=   288  nb=   161  dist=   7.914550

     Missing chi element for: na=   288  nb=   163  dist=  18.450123

     Missing chi element for: na=   288  nb=   233  dist=  12.788988

     Missing chi element for: na=   288  nb=   235  dist=   7.619240

Possible solutions:
     1. Relax better the structure (in order to have more accurate inter-atomic distances)
     2. Increase the value of the parameter eps_dist in PW/src/ldaU.f90,
        then recompile the pw.x and hp.x codes, and re-run the HP postprocessing step
        by setting compute_hp=.true. in the HP input.

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine reconstruct_full_chi (1):
     Reconstruction problem: some chi were not found
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The structure is relaxed and the forces are quite small with zero stress on the cell.

I increased eps_dist to 0.1 and still get the above error.

Any suggestion as to how to avoid this error is deeply appreciated.

Thank you,
Vahid

Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
CANADA
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