Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky

2024-01-25 Thread Timrov Iurii
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

Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky

2024-01-25 Thread Simon Imanuel Rombauer
> > 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 > > > > _

Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky

2024-01-25 Thread Simon Imanuel Rombauer
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

Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky

2024-01-25 Thread Timrov Iurii
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

[QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky

2024-01-24 Thread Simon Imanuel Rombauer
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