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

[Timrov Iurii]

Dear Simon,

If you check the output file of the second SCF calculation, you will see this:
 highest occupied, lowest unoccupied level (ev):    13.2680   12.9953

This means that the system is metallic, and hence your should not use a two-step SCF procedure. Just perform the first SCF calculation with smearing and then proceed to the HP calculation. Or, if the system is 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

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Simon Imanuel Rombauer <simon.rombauer at student.uni-augsburg.de>
Sent: Wednesday, January 24, 2024 20:42
To: users at lists.quantum-espresso.org <users at 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 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 converge at all. Now I have more CPU cores to work with and want to use the hp.x code to calculate them using DFPT. I followed example 02 and 06 from the documentation, that is I first calculated scf of LVO using a smearing and starting mag. and then did a second scf run with fixed occupation and total mag. = 0. Then I split the HP calculation for each perturbed atom. It always ends with Error in routine  cdiaghg (270):       problems computing cholesky, I have tried to change mixing_mode, mixing_beta, higher ecutwfc and ecutrho, lowered the conv_thr but nothing worked. (input/output files appended)

Any idea is highly appreciated, also on how to speed up calculations, it still seems rather slow when calculating scf.
All the best and have a nice day

Simon Rombauer
Master Student Physics
University Augsburg
Germany

PS: I manually changed the occupation in the La PP from 5d to 4f, but even when I left the PP as it is and simply tried to calculate U for La-5d it crashed with the same error.
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