://people.epfl.ch/265334
From: users on behalf of Dr. K. C.
Bhamu
Sent: Wednesday, November 24, 2021 11:56:29 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Need some comments on my U+V values obtained using
self-consistently
Thank you so much Dr. Lurii.
It helped
PM Niharika Joshi via users <
> users@lists.quantum-espresso.org> wrote:
>
>> Dear Bhamu sir,
>> I have never done convergence for U+V.
>> However I have done convergence of U and I did it in the similar fashion
>> as you have described.
>> Only one check...when you said that you did a fresh ca
est regards,
Niharika
________
From: kcbham...@gmail.com<mailto:kcbham...@gmail.com>
To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
Sent: Wednesday, November 24, 2021 1:02:31 PM
Subject: [QE-users] Need some comments on my U+V value
*kcbham...@gmail.com
> *To: *users@lists.quantum-espresso.org
> *Sent: *Wednesday, November 24, 2021 1:02:31 PM
> *Subject: *[QE-users] Need some comments on my U+V values obtained
> usingself-consistently
>
> Dear Dr. Lurii,
> I could manage the HP code to obtain U+V valu
-relax and then an scf, right?
Best regards,
Niharika
From: kcbham...@gmail.com
To: users@lists.quantum-espresso.org
Sent: Wednesday, November 24, 2021 1:02:31 PM
Subject: [QE-users] Need some comments on my U+V values obtained using
self-consistently
Dear Dr. Lurii,
I could manage the
Dear Dr. Lurii,
I could manage the HP code to obtain U+V value for my system.
Could you please comment on my approach and value obtained as mentioned
below?
1. vc-relax with PBE (with all converged parameters of the input file, like
ecut, k-points...).
2.(i): Using optimized geometry of step-1
