Sending again since I feel it didn't work. Am Donnerstag, Januar 25, 2024 12:59 CET, schrieb "Simon Imanuel Rombauer" <simon.romba...@student.uni-augsburg.de>:
> 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. _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
