14
https://www.psi.ch/en/lms/people/iurii-timrov
From: Simon Imanuel Rombauer
Sent: Thursday, January 25, 2024 17:20
To: Timrov Iurii ; users@lists.quantum-espresso.org
Subject: Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing
cholesky
Send
> > experimentally known to be insulating, you can add some finite value of U
> > to V-3d states, which should open a gap and then proceed with the two-step
> > SCF procedure plus HP.
> >
> > HTH
> >
> > Iurii
> >
> > _
n
> Imanuel Rombauer
> Sent: Wednesday, January 24, 2024 20:42
> To: users@lists.quantum-espresso.org
> Subject: [QE-users] hp.x Error in routine cdiaghg (270): problems computing
> cholesky
>
> Dear QE users,
>
> for some time I am trying to find suitable DFT+U+V
From: users on behalf of Simon
Imanuel Rombauer
Sent: Wednesday, January 24, 2024 20:42
To: users@lists.quantum-espresso.org
Subject: [QE-users] hp.x Error in routine cdiaghg (270): problems computing
cholesky
Dear QE users,
for some time I am trying to find suitable DFT+U+V parameters for
Dear QE users,
for some time I am trying to find suitable DFT+U+V parameters for orthorhombic
LaVO3 band structure. I was limited with with computational resources so I
tried to manually tune the parameters to match experimental band gab. This was
very tedious and most calculations did not con
