Queries about input and output files, running specific calculations, etc.
Moderators: Global Moderator, Moderator
-
shaun_tay
- Newbie
- Posts: 4
- Joined: Wed Oct 18, 2023 10:35 pm
#1
Post
by shaun_tay » Fri May 01, 2026 7:26 pm
Hello,
I would like to use a preconverged CHGCAR to run HSE06 static calculations. However, upon running, I am consistently encountering the error of "FOCK_ACE_CONSTRUCT: LAPACK routine ZPOTRF failed! kpoint: 1 spin: 1". I am aware that this has been discussed in previous threads, where the suggested solutions were to change ALGO to either "All" or "Damped". I have tried both of these, but the error persists.
I have also verified that there are no overlapping atoms in my structures. Could you suggest what else might be causing this error?
Thank you in advance!
You do not have the required permissions to view the files attached to this post.
-
henrique_miranda
- Global Moderator
- Posts: 580
- Joined: Mon Nov 04, 2019 12:41 pm
-
Contact:
#2
Post
by henrique_miranda » Mon May 04, 2026 9:40 am
The issue is that you cannot start static HSE06 calculations from the charge density alone or any calculations containing a fraction of fock exchange.
For those calculations we need to restart from the WAVECAR because you need them to build the Fock exchange.
Also, note that to build a phyiscally sensible fock exchange you need to have a regular grid in your calculation.
If you want to do band-structure calculations with hybrid functionals please refer to this page in our wiki:
https://vasp.at/wiki/Band-structure_cal ... unctionals