It's a (small) bug: when card HUBBARD with V is read, an array is
required that is allocated only if card ATOMIC_POSITIONS is read.
Quick fix: move card HUBBARD after card ATOMIC_POSITIONS.
Paolo
On 09/01/2023 09:49, a.pramos wrote:
Hello everyone,
I'm testing the new implementation of DFT+U+V in QE 7.1 and wanted to
run a calculation of the V parameter of Ni(OH)2. Only accounting for the
U parameters doesn't bring any trouble, but when adding any V parameter
to the input, the program calls a segmentation fault. I've tried to run
the example 10 of the HP module, which also adds V parameters, with the
same result.
Find attached my input and my console log.
Best wishes,
Álvaro
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
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
