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

[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 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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