POTCAR error

Message

srcalvo · #1 Post by **srcalvo** » Fri Jul 14, 2006 3:27 pm

Hi,
I am testing some examples of vasp. However for some reason I keep getting the same error in most of them. Could please tell me what is the meaning of this error. I will really appreciate it
I believe that is not related to the POTCAR.

error
running on 1 nodes

distr: one band on 1 nodes, 1 groups

vasp.4.6.26 9Nov04 complex

POSCAR found : 2 types and 3 ions

READGRD: POTCAR file has an error:

expected: p found: k

-------------------------------------------------------------

INCAR
SYSTEM = H2O vibration

ISMEAR = 0 ! Gaussian smearing

IBRION = 5 ! use the conjugate gradient algorithm

NFREE = 2 ! central differences

POTIM = 0.02 ! 0.02 A stepwidth

EDIFF = 1E-5

NSW = 1 ! ionic steps > 0

--------------------------------------------------

POSCAR

H2O _2

0.5291800

15.0000000 0.0000000 0.0000000

0.0000000 15.0000000 0.0000000

0.0000000 0.0000000 15.0000000

1 2

selective dynamics

cart

0.0000000 0.0000000 0.0000000 T T F

1.1269567 13.5477107 0.0000000 T T F

1.1269567 1.4522893 0.0000000 T T F

----------------------------------------------------------

KPOINTS

Gamma-point only

1 ! one k-point

rec ! in units of the reciprocal lattice vector

0 0 0 1 ! 3 coordinates and weight

----------------------------------------------------------

Thanks in advance,

Sergio.

#2 Post by **admin** » Mon Jul 17, 2006 11:59 am

in fact the error is POTCAR-related: the PPs for some (not all) elements contain a block of kinetic energy density data before the pspotential data block.
These 2 types of pseudopotentials must not be combined. Please make a .save copy of the original POTCAR of the respective element and delete ihe kinetic energy density block in the POTCAR you use for your calculation.