Find the equilibrium lattice parameter "the old way", that is, with a
E(V) equation of state. There is something wrong with exact-exchange stress
Paolo
On 7/3/23 13:17, NAIMI SALMA wrote:
I tried so many times to do a vc-relax calculation to my material with
Quantum ESPRESSO . But the material is not converging when using hybrid
functional like HSE, I do not get the block :
``` Begin final coordinates
End final coordinates```
How can I solve this problem please?
PS: I attached the input file. I can't attach the output because it's
too big so I attached also a file that contains the development of
unit-cell volume, extracted from the output file.
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
