Last Modified 17 December 1999

The ``Static'' Tight-Binding Program: Example X

Equation of State and equilibrium configuration of hcp Titanium -- Creating k-points

This details the creation of the k-point mesh file work/kmesh.194, which will be used for many of the runs in this example.

While we can construct the k-point mesh for any set of lattice constants, We might as well look at the experimental equilibrium structure of titanium. This is given by

Which corresponds to

and

Our initial SKIN file thus looks like this:

Mode=3               (Calculate energy only -- no pressure)
0.005  0.500         (T_{Fermi}, Eigenvalue cutoff for P calculation)
ti_par
Titanium HCP (A3)
 1.586               (We'll use the label to indicate c/a)
 0.00                (Electrons in addition to nominal Ti charge (=4/atom))
-3                   (hexagonal lattice, read in V and c/a)
 238.0  1.586        (V in Bohr^3 and c/a)
 0                   (No additional strains applied)
 2                   (Atoms in the unit cell)
 4 4 4               (Neighbor search cutoff indices)
F                    (Logical variable -- no internal displacements)
1 0.33333333333333333 0.66666666666666667 0.25 0 0 0   (Atom 1 in lattice coord.)
1 0.66666666666666667 0.33333333333333333 0.75 0 0 0   (Atom 2 in lattice coord.)
NEWSYM=T             (Generate new set of k-points)
LATTIC=4             (Lattice type / Next is spacegroup file name:)
spcgp1.hcp
ILAT=T               (Space group file in lattice Coordinates)
-1313                (Read k-point generation information from file)
kmesh

which we'll save as work/SKIN.

Now run the static code in the work directory:

$ static > output

So the directory now looks like this:

$ ls -l
$ fdir
-rw-r--r--   1 mehl     users          63 Jun  3 16:43 SKENG
-rw-r--r--   1 mehl     users        1048 Jun  3 16:37 SKIN
-rw-r--r--   1 mehl     users       27199 Jun  3 16:43 SKOUT
drwxr-xr-x   2 mehl     bind          512 Jun  3 15:58 c11+c12/
drwxr-xr-x   2 mehl     bind          512 Jun  3 15:58 c11-c12/
drwxr-xr-x   2 mehl     bind          512 Jun  3 15:58 c33/
drwxr-xr-x   2 mehl     bind          512 Jun  3 15:58 c44/
drwxr-xr-x   2 mehl     bind          512 Jun  3 15:58 czz/
drwxr-xr-x   2 mehl     bind          512 Jun  3 15:58 eos/
drwxr-xr-x   2 mehl     bind          512 Jun  3 15:58 fixca/
-r--r--r--   2 mehl     bind           39 Jun  3 15:31 kmesh
-rw-r--r--   1 mehl     users       31791 Jun  3 16:43 output
-r--r--r--  12 mehl     bind         1511 Jul 28  1997 spcgp1.hcp
-r--r--r--   3 mehl     users        7132 May 28 15:45 ti_par

The k-point mesh is printed in SKOUT, but the high-precision version is in output. Search output for the line containing the phrase "NUMBER OF K-POINTS". This will take you to a region of the file which looks like this:

          BRILLOUIN ZONE DIVISIONS:
                KDIV1,KDIV2,KDIV3=   18   18   12
                KPST,KPEND=    0    0


          NUMBER OF K-POINTS=  259
          BVEC CORD              WT              CARTESIAN CORD

  259
   .000000000000000   .000000000000000   .000000000000000   .000257201646091
   .000000000000000   .000000000000000   .083333333333333   .000514403292181
   .000000000000000  -.055555555555556   .000000000000000   .001543209876543
   .000000000000000  -.055555555555556   .083333333333333   .003086419753086
   .000000000000000   .000000000000000   .166666666666667   .000514403292181

The k-point mesh starts wit the line

  259

and continues for the next 259 lines. Cut all of this out and save it as the file work/kmesh.194.

Return to the EOS page.

Go back to the Example X home page.

Look at other examples.

Get other parameters from the Tight-binding periodic table.

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