Pt Surface

[nkwem]

Hi,

I'm trying to optimize the Pt surface but the job doesn't run it is give me a segmentation error. Please check my INCAR below to see if I'm doing thing correctly. Other jobs can run fine without issues but this one is giving error as mentioned.

*********************************************************
SYSTEM = Pt Surface PAW_PBE Optimisation
ISPIN = 2 # spin polarized
ISMEAR = 2 # Tetrahedron method with blochl corrections
SIGMA = 0.2 # Width of smearing in eV
ISIF = 2 # calculate force & stress tensor with relaxing ions but not changing volume/shape
IBRION = 2 # way ions updated and moved: do conjugate gradient (CG) ion relaxation
NSW = 100
POTIM = 0.5 # scaling constant for forces: factor following atomic forces; default value is 0.5
NELM = 80 # maximum of electronic steps (SCF cycles) before next ionic step
NELMIN = 2 # minimum number of SCF steps performed
EDIFF = 1E-5 # allowed error in total energy for SCG loop; total energy convergence of 10^(-5)
EDIFFG = -0.03 # convergence condition for ionic cycles; (negative) all forces smaller than 10^(-3)
IALGO = 48 # electronic optimization algorithm; using the RMM-DIIS algorithm
#PREC = ACCURATE # accurate precision - avoids wrap-around errors; sets a number of parameters
PREC = Normal
ENCUT = 200 # energy cut-off eV
VOSKOWN = 1 # Vosko-Wilk-Nasair,applied in the context of gradient corrected functionals
IDIPOL = 3
MAGMOM = 288*1.0 55*1.0
GGA = 91
LWAVE = .FALSE.
LCHARG = .FALSE.
LREAL = Auto
********************************************************

Thanking you in advance.

Regards,
Nkwe

[admin]

please increase the number of parallel CPUs, maybe you simply don't have enough memory to do this run.

[cappri]

@nkwem,,,,,, Yes, I had the same problem and was playing around with changing different tags but finally I increased the number of parallel CPUs which solved the problem