POTCAR error

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srcalvo

POTCAR error

#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.
Last edited by srcalvo on Fri Jul 14, 2006 3:27 pm, edited 1 time in total.

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POTCAR error

#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.
Last edited by admin on Mon Jul 17, 2006 11:59 am, edited 1 time in total.

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