[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

[Timrov Iurii]

Dear Mohammad,


1.In the SCF input for the supercell you have:

conv_thr = 1.0d-20

This is extremely low! Try some value in-between 1.0d-10 and 1.d-15.


2.In the HP input for the supercell you have:

ethr_nscf = 1.D-14

This is also extremely low! Try the default value of 1.0d-11.


If you still have a problem when using e.g. conv_thr=1.d-10 and ethr_nscf=1.d-11 then please put input and output files on Google Drive or Dropbox and send a link to us (do not forget to check the permissions of the shared folder).


HTH


Iurii


--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
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 Mohammad Moaddeli <mohammad.moaddeli at gmail.com>
Sent: Sunday, September 13, 2020 6:12:27 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

Dear Lorenzo,

Thank you for your prompt reply.
Using qe_6.6 (in which calculating force and stress is implemented) the 221 supercell relaxed with the U obtained from the output of hp.x for the primitive cell, but the same error appeared. What do you recommend?

Best,

Mohammad,

ShirazU

On Mon, Sep 7, 2020 at 12:07 PM Lorenzo Paulatto <paulatz at gmail.com<mailto:paulatz at gmail.com>> wrote:
 > I am trying to calculate the U parameter for Ni in LiNiO2. The hp.x
 > (qe_6.5) runs without any error for the primitive cell, however the
 > "problems computing cholesky" error occurs for running a 2×2×1 supercell

The most likely cause is that you did a mistake in the atomic position
or cell size.

kind regards



--
Lorenzo Paulatto - Paris
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