Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
>
> From: users on behalf of Hongyi
> Zhao
> Sent: Wednesday, October 28, 2020 12:38:42 AM
> To: Quantum ESPRESSO users Forum
> Subject: Re
ers Forum
Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
On Wed, Oct 28, 2020 at 7:36 AM Hongyi Zhao wrote:
>
> On Mon, Oct 26, 2020 at 5:24 PM Timrov Iurii wrote:
> >
> > Dear Hongyi Zhao,
> >
> >
> > > So, it would be better if
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: use
archer
> 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 on behalf of Hongyi
> Zhao
> Sent: Thu
s Forum
Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
On Thu, Oct 22, 2020 at 6:23 PM Timrov Iurii wrote:
>
> > Is it possiable for me to iterate on the result of the first solution
> > to achieve more precise results?
>
> I do not understand
On Thu, Oct 22, 2020 at 6:23 PM Timrov Iurii wrote:
>
> > Is it possiable for me to iterate on the result of the first solution
> > to achieve more precise results?
>
> I do not understand your question.
Sorry for my unclear/erroneous/misleading description.
You said the following,
> The
CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ____________
> From: users on behalf of Mohammad
> Moaddeli
> Sent: Wednesday, October 21, 2020 7:28:29 PM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users
881
> http://people.epfl.ch/265334
> ________
> From: users on behalf of Mohammad
> Moaddeli
> Sent: Wednesday, October 21, 2020 7:28:29 PM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2
on behalf of Mohammad
Moaddeli
Sent: Wednesday, October 21, 2020 7:28:29 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
Dear Iurii,
I appreciate all your considerations. I could handle the HP run and the U
parameter for Ni is ca
t; +41 21 69 34 881
> http://people.epfl.ch/265334
> ----------
> *From:* users on behalf of
> Mohammad Moaddeli
> *Sent:* Tuesday, October 13, 2020 11:29:57 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Calculating U parameter
334
From: users on behalf of Mohammad
Moaddeli
Sent: Tuesday, October 13, 2020 11:29:57 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
Dear Iurii,
Thanks for your prompt reply.
A google drive l
4 881
> http://people.epfl.ch/265334
> ----------
> *From:* users on behalf of
> Mohammad Moaddeli
> *Sent:* Tuesday, October 13, 2020 8:25:12 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using
__
From: users on behalf of Mohammad
Moaddeli
Sent: Tuesday, October 13, 2020 8:25:12 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
Dear Iurii,
Based on your recommendations, everything went well for q point #3. However, q
e.epfl.ch/265334
> --
> *From:* users on behalf of
> Mohammad Moaddeli
> *Sent:* Friday, September 18, 2020 6:14:48 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using
> hp.x
>
>
, September 18, 2020 6:14:48 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
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
4
> --
> *From:* users on behalf of
> Mohammad Moaddeli
> *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,
>
&g
Dear Lorenzo,
Thank you so much.
Best
On Wed, Sep 16, 2020 at 1:19 PM Lorenzo Paulatto wrote:
> >> By changing the threshold values you mentioned, nscf calculation
> finished (no "cholesky" error)...
> This is a common problem and maybe would require an upstream fixing:
>
> when doing an SCF
By changing the threshold values you mentioned, nscf calculation finished (no
"cholesky" error)...
This is a common problem and maybe would require an upstream fixing:
when doing an SCF calculation, the diagonalisation threshold is set to a
relatively loose value at the beginning, then
itzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users
mailto:users-boun...@lists.quantum-espresso.org>>
on behalf of Mohammad Moaddeli
mailto:mohammad.moadd...@gmail.com>>
Sent: Sunday, September 13, 2020 6:12:27 AM
To: Quantum ESPRESSO users Forum
Subject:
Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> --
> *From:* users on behalf of
> Mohammad Moaddeli
> *Sent:* Sunday, September 13, 2020 6:12:27 AM
> *To:* Quantum ESPRESSO u
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
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,
> 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
Dear all,
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
(This supercell is created for doping):
==
.
.
.
atomic
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