or define the occupation matrix.
Best
Wajood
From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of
Matteo Cococcioni [mat...@umn.edu]
Sent: 25 March 2015 10:13
To: PWSCF Forum
Subject: Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)
Dear
to
> different filling of the d levels.
> Best
> Wajood
>
> --
> *From:* pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf
> of Matteo Cococcioni [mat...@umn.edu]
> *Sent:* 25 March 2015 09:24
> *To:* PWSCF Forum
> *Subject:* Re: [Pw_forum] DF
From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of
Matteo Cococcioni [mat...@umn.edu]
Sent: 25 March 2015 09:24
To: PWSCF Forum
Subject: Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)
Dear Wajood,
isn't this what you are already
um
> *Subject:* Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)
>
>Dear Wajood,
>
> it is not a problem. the eigenvalues are printed in growing order. the
> important thing is that you get the xz state corresponding to the 0
> eigenvalue. and it seems to be the case (
] on behalf of
Matteo Cococcioni [mat...@umn.edu]
Sent: 24 March 2015 13:56
To: PWSCF Forum
Subject: Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)
Dear Wajood,
it is not a problem. the eigenvalues are printed in growing order. the
important thing is that you get the xz state
Dear Wajood,
it is not a problem. the eigenvalues are printed in growing order. the
important thing is that you get the xz state corresponding to the 0
eigenvalue. and it seems to be the case (although it is not a pure xz and
has a component on z^2)
regards,
Matteo
On Tue, Mar 24, 2015 at 6:30
Dear Pwscf users,
I have few questions about starting_ns_eigenvalue(m,ispin,I) and the occupation
matrix for DFT+U. Am trying to fix the occupation of the d orbitals in Mn in
BiMnO3. I've used starting_ns_eigenvalue(m,ispin,I) to specify the following
occupation: 4 electrons in dz2, dyz, dx2-y2
