EIGENVAL not matching KPOINTS

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lyon0100 · #1 Post by **lyon0100** » Mon Jan 31, 2011 6:44 am

I am confused by what I'm seeing in the EIGENVAL file because it doesn't match the KPOINT positions I entered.

Here are my KPOINTS along the K-Gamma-M-K lines of symmetry for a hexagonal lattice:

Line-mode
cart
.5123727 .8845555 0 ! K
0 0 0 ! gamma

0 0 0 ! gamma
.44372777 .76855905 0 ! M

.44372777 .76855905 0 ! M
.5123727 .8845555 0 ! K

And these are those same points taken from the EIGENVAL file:

0.5927180E-02 0.3621672E+01 0.0000000E+00 ! K
0.0000000E+00 0.0000000E+00 0.0000000E+00 ! gamma
-0.1334305E-07 0.3141593E+01 0.0000000E+00 ! M

They're just not the same. The signs and orders of magnitude alone have me completely baffled. I have also noticed that although I've entered my lattice vectors in the POSCAR:

1
3.54 -2.04381995 0
3.54 2.04381995 0
0 0 10

They are being read in the OUTCAR as:

A1 = ( 0.0000000000, -4.0876399000, 0.0000000000)
A2 = ( -3.5400000000, 2.0438199500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, -10.0000000000)

Can someone help me understand what VASP is doing and how I can fix this?
Thank you so much

#2 Post by **admin** » Mon Jan 31, 2011 2:37 pm

you give the k-points in carthesian coordinates, while they are written in reciprocal coordinated in EIGENVAL by default, i.e. by multiplying k with the Bravais matrix:
krec = kcartB