POTCAR error
Posted: 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.
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.