[QE-users] help
IBRAHIM SA'ADU
ibrahim.saadu at fud.edu.ng
Wed Jan 6 00:41:41 CET 2021
Hello,
i try to run an scf on PbO, but this message appear,
Parallel version (MPI), running on 1 processors
Reading input from pbo.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want.
i need a help
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