Explicit k-point mesh

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darshw

Explicit k-point mesh

#1 Post by darshw » Sat Nov 05, 2011 4:02 am

Hello,

I am trying to explicitly define a k-point mesh for a structure I am simulating. I want to sample k-points beyond the irreducible Brillouin zone that VASP integrates over. I currently have a KPOINTS file that defines a square k-point mesh in the x-y plane of the reciprocal lattice. I am not using a tetrahedron method (ISMEAR not equal to -4 or -5) thus no weights for each kpoint or connection list needs to be defined.

Despite this my simulation terminates immediately with an error message in OUTCAR "Error reading KPOINTS file"

Any suggestions for what I may be doing incorrectly.

Part of the KPOINT file is below.
Manual Kpoint Mesh
2500
Reciprocal
-0.75 -0.75 0
-0.75 -0.71939 0
-0.75 -0.68878 0
-0.75 -0.65816 0
-0.75 -0.62755 0
-0.75 -0.59694 0
-0.75 -0.56633 0
-0.75 -0.53571 0
...

The INCAR file is below
SYSTEM=Manual Kmesh
#Start parameter for the run
ISTART = 0
ISMEAR = 1
SIGMA = 0.4

#Electronic relaxation
ENCUT = 400
ALGO = MEDIUM
EDIFF = 1E-5
PREC = HIGH

#Ionic relaxation
IBRION = -1
NSW = 0
NELMIN = 4
Last edited by darshw on Sat Nov 05, 2011 4:02 am, edited 1 time in total.

tlchan

Explicit k-point mesh

#2 Post by tlchan » Thu Nov 10, 2011 6:07 am

You probably need to specify the weight of the k-points.
Last edited by tlchan on Thu Nov 10, 2011 6:07 am, edited 1 time in total.

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