Dear Iurii,

thank you for your response, yes I have noticed this, I thought HP can start 
from this 'false state' and calculate the U parameters to correctly reflect the 
Mott-insulator behavior. 
I also computed a few scf DFT+U with U value of V-3d ranging from 2.7 - 2.9 eV, 
many of which turned out to be metallic. See (LVO_U(La-4f)_U(V-3d_V(O-2p 
V-3d))): 

LVO_5.0_2.7_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.3585   13.4614: 1.1029
LVO_5.0_2.7_0.15/scf2.out:      highest occupied, lowest unoccupied level (ev): 
   12.7936   12.7687: -0.0249
LVO_5.0_2.7_0.3/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.8425   12.8166: -0.0259
LVO_5.0_2.8_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.4686   13.3603: 0.8917
LVO_5.0_2.9_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.7631   12.7638: 0.0007
LVO_5.0_2.9_0.15/scf2.out:      highest occupied, lowest unoccupied level (ev): 
   12.3092   13.5493: 1.2401
LVO_5.0_2.9_0.3/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.4914   13.4507: 0.9593
LVO_6.0_2.7_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.8108   12.8112: 0.0004
LVO_6.0_2.7_0.15/scf2.out:      highest occupied, lowest unoccupied level (ev): 
   12.8090   12.7859: -0.0231
LVO_6.0_2.8_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.4816   13.3813: 0.8997
LVO_6.0_2.8_0.15/scf2.out:      highest occupied, lowest unoccupied level (ev): 
   13.0800   12.6079: -0.4721
LVO_6.0_2.8_0.3/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.5317   13.4616: 0.9299
LVO_6.0_2.9_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  13.0412   12.5850: -0.4562
LVO_6.0_2.9_0.15/scf2.out:      highest occupied, lowest unoccupied level (ev): 
   12.3227   13.5668: 1.2441
LVO_6.0_2.9_0.3/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.4946   13.4855: 0.9909
LVO_7.0_2.7_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  13.0819   12.6240: -0.4579
LVO_7.0_2.7_0.15/scf2.out:      highest occupied, lowest unoccupied level (ev): 
   13.1313   12.6651: -0.4662
LVO_7.0_2.7_0.3/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.8713   12.8486: -0.0227
LVO_7.0_2.8_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  13.0475   12.5857: -0.4618
LVO_7.0_2.8_0.15/scf2.out:      highest occupied, lowest unoccupied level (ev): 
   13.0963   12.6256: -0.4707
LVO_7.0_2.8_0.3/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  13.2079   12.7589: -0.449
LVO_7.0_2.9_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  13.0322   12.5719: -0.4603
LVO_7.0_2.9_0.15/scf2.out:      highest occupied, lowest unoccupied level (ev): 
   13.0812   12.6120: -0.4692
LVO_7.0_2.9_0.3/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  13.1948   12.7461: -0.4487
LVO_8.0_2.7_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  13.1005   12.6553: -0.4452
LVO_8.0_2.7_0.15/scf2.out:      highest occupied, lowest unoccupied level (ev): 
   13.1584   12.6600: -0.4984
LVO_8.0_2.8_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  13.1190   12.6864: -0.4326
LVO_8.0_2.8_0.15/scf2.out:      highest occupied, lowest unoccupied level (ev): 
   12.8723   12.8683: -0.004
LVO_8.0_2.9_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.8057   12.8032: -0.0025
LVO_8.0_2.9_0.15/scf2.out:      highest occupied, lowest unoccupied level (ev): 
   12.8566   12.8521: -0.0045
LVO_8.0_2.9_0.3/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.9079   12.9012: -0.0067

Would you suggest to take a parameter set from this (e.g 
LVO_5.0_2.7_0.0/scf2.out:      highest occupied, lowest unoccupied level (ev):  
  12.3585   13.4614: 1.1029) and start the HP scheme from there on?

All the best,
Simon

Am Donnerstag, Januar 25, 2024 12:43 CET, schrieb Timrov Iurii 
<iurii.tim...@psi.ch>:

> 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-boun...@lists.quantum-espresso.org> on behalf of Simon 
> Imanuel Rombauer <simon.romba...@student.uni-augsburg.de>
> Sent: Wednesday, January 24, 2024 20:42
> To: users@lists.quantum-espresso.org <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 
> 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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