My Community

Hi everyone,

I get the following error right at the beginning of the calculation before it even enters the SCF loop:

internal ERROR 2 in WDES_SET_NPRO: 1505632114 219

I have the following INCAR-settings:

PREC = Accurate
GGA = PE
ISTART = 0
ICHARG = 2
ENCUT = 520 eV
ISMEAR = 0
SIGMA = 0.05
ISPIND = 1
ISPIN = 1
EDIFF = 1E-4
EDIFFG = 10E-4
NBANDS = 80
LMAXMIX = 4
Geom opt
NSW = 100
NELM = 100
IBRION = 2
ISIF = 3
POTIM = 0.4
ADDGRID = .TRUE.
IALGO = 38
ALGO = Normal
LASPH = .TRUE.
LREAL = Auto
NPAR = 10
NSIM = 4

Thank you for any answers.

obviously your MPI does not return the correct number of projectors, this looks like an MPI error, not related to vasp. Please check the installation of your MPI