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