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

[Mohammad Moaddeli]

Dear Iurii,

By changing the threshold values you mentioned, nscf calculation finished
(no "cholesky" error), but there is divergence in computing "chi". Please
find the link below. All input and output files are attached.

https://drive.google.com/file/d/1TWDQ3X_jG7HsgaVvhUiu3oVWt28g3DNz/view?usp=sharing

Best,

Mohammad

ShirazU


On Sun, Sep 13, 2020 at 2:13 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> 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>
> 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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