[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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