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

[Mohammad Moaddeli]

Dear Iurii,

Unfortunately the q pont #3 did not converge. All input and output files
are available in this link:

https://drive.google.com/file/d/1zWoYq3kfBfH-6bw8s5llDm-BYFxM3ndQ/view?usp=sharing

Any help will be greatly appreciated.

Regards,

Mohammad

On Wed, Sep 16, 2020 at 1:00 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> Dear Mohammad,
>
>
> > By changing the threshold values you mentioned, nscf calculation
> finished (no "cholesky" error)...
>
>
> Great!
>
>
> > ...but there is divergence in computing "chi".
>
>
> The HP calculation for q points #1 and #2 has converged, but the problem
> is for the q point #3. In the HP input, please setup
>
> alpha_mix(1) = 0.1
>
> and try again.
>
> Also I suggest to use the default value nmix = 4, because I have never
> tried changing it to something else (you are using nmix=5) and so I do not
> know what to expect.
>
> Also note that the parameter conv_thr_chi = 1.0d-8 is very tight, so can
> try even something like conv_thr_chi = 1.0d-6 which should also be fine
> (because your calculations take a lot of time with 16 cores that you use).
>
>
> Greetings,
>
> 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:* Wednesday, September 16, 2020 7:21:53 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using
> hp.x
>
> 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
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
>>> )
>>> users mailing list users at lists.quantum-espresso.org
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>>
>> _______________________________________________
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>
> _______________________________________________
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