PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Momentum matrix element on PBE+U
Wow thanks Lurii for all these very helpful references and comments! I read the
section in your thesis and looked at the references. By commenting out the part
of the [r, V_nl] calculation in "comp
se because there is a missing term,
>>> see Eq. (53) in PRB 101, 064305 (2020).
>>>
>>>
>>> > Is there a way to circumvent this on Quantum Espresso?
>>>
>>>
>>> I do not know any apart from adding the missing term.
>>>
>
0 11:13:19 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Momentum matrix element on PBE+U
> Did you mean [J. Chem. Phys. 120, 9935 (2004)] by Toby and Dal Corso?
The correct reference (without mistakes) is this: J.
Tóbik<https://aip.scitation.org/author/T%C3%B3bik%2C+Jaro
___
From: users on behalf of L Y
Sent: Thursday, May 14, 2020 9:15:47 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Momentum matrix element on PBE+U
Dear Lurii,
Thank you for the quick response!
Did you mean [J. Chem. Phys. 120, 9935 (2004)] by Toby and Dal Corso? I could
no
015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> --
> *From:* users on behalf of lot
> fun
> *Sent:* Thursday, May 14, 2020 6:45:16 PM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Momentum matri
Cheers,
Iurii
From: users on behalf of Shivesh
Sivakumar
Sent: Thursday, May 14, 2020 8:03:30 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Momentum matrix element on PBE+U
lurii,
Thanks very much for the response. I found the missing t
015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> --
> *From:* users on behalf of lot
> fun
> *Sent:* Thursday, May 14, 2020 6:45:16 PM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Momentum matrix element on
/265334
From: users on behalf of lot fun
Sent: Thursday, May 14, 2020 6:45:16 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Momentum matrix element on PBE+U
Dear Lurii,
I was wondering whether you have any reference on how the momentum matrix
RVEL
> 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
> Shivesh Sivakumar
> *Sent:* Wednesday, May 13, 2020 8:14:25 AM
> *
___
From: users on behalf of Shivesh
Sivakumar
Sent: Wednesday, May 13, 2020 8:14:25 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Momentum matrix element on PBE+U
Hello users,
Sorry for the repost, but I think my question went unnoticed.
Is there a way to calculate the momentum matr
Hello users,
Sorry for the repost, but I think my question went unnoticed.
Is there a way to calculate the momentum matrix element in PBE+U on QE? I
encounter this error: 'Error in routine write_p_avg (1): write_p_avg not
working with LDA+U'. Is there a way to circumvent this on Quantum Espresso?
11 matches
Mail list logo
