Dear Community,
I've encountered a weird behaviour of several vc-relax calculations.
Namely, the SCF part is fine, but the stress part gives something like
this:
total stress (Ry/bohr**3) (kbar) P=
-35982.30
-0.24459504 0.00000000 0.00000000 -35981.17 0.00
0.00
0.00000000 -0.24461371 0.00002601 0.00 -35983.91
3.83
0.00000000 0.00002601 -0.24459958 0.00 3.83
-35981.83
As the steps go, total force remains about 0.25-0.3 and does not go
down.
The best part: I also got that on the inputs that used to work before,
with the same version on PW.
My QE is 6.5, the release version, compiled with Intel 16 and MKL.
I am almost positive that this is a supercomputer (or even a hardware)
issue:
- it came out of the the blue;
- recompilation does not help.
The question:
Did anyone ever encounter anything like that, and what that can be
related to?
Thank you in advance.
Best regards.
Andrii Shyichuk, University of Wrocław.
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
