Utility do_param

The routine is required in order to set up the necessary storage for lev00 and compile it. The routine is menu-driven (similar to tetr). It is compiled only ones in subdirectory VASP_Tools. Then, a logical link should be made to it in your /bin directory, e.g.

ln -s /TOOLS/VASP_Tools/get_param /bin/.

First, you run VASP which produces an OUTCAR output file. Then, you run do_param which opens the following menu:

/==================================================\

|| HELP: read in parameters first! ||

\==================================================/

Choose an option:

1. Read in all the parameters:

------- g e n e r a l s e t t i n g s --------

N1. Name of the VASP output file: OUTCAR

N2. Name of the original CONTCAR-like file: CONTCAR

N3. Name of the reference CONTCAR-like file: CONTCAR.ref

N4. Name of the to be corrected CONTCAR-like file: CONTCAR.new

N5. Name of the output file with displacements: CONTCAR.dspl

Q. Quit

-----> Choose the appropriate option:

Use option 1, that should examine the OUTCAR file and give a summary of various important parameters of the job. The menu will also change:

/==================================================\

|| HELP: read in parameters first! ||

\==================================================/

Choose an option:

1. Read in all the parameters: <=== Done!

   Parameters found: NSPEC = 2

                     NKPTS = 1

                     NBANDS= 8

                     NIONS = 3

                     ISPIN = 1

                     grid => 60 x 60 x 60

2. Produce <param.inc> file for lev00

3. Produce <band.out> file for lev00

4. Correct your CONTCAR-like file

6. Calculate displacements

-------- v i s u a l i s a t i o n ----------

Co. Show Cartesian coordinates

------- g e n e r a l  s e t t i n g s --------

N1. Name of the VASP output file: OUTCAR

N2. Name of the original CONTCAR-like file: CONTCAR

N3. Name of the reference CONTCAR-like file: CONTCAR.ref

N4. Name of the to be corrected CONTCAR-like file: CONTCAR.new

N5. Name of the output file with displacements: CONTCAR.dspl

Q. Quit

-----> Choose the appropriate option:

The meaning of the variables NSPEC, NKPTS, NBANDS and ISPIN is given in Section 3.2. Check if these correspond to your actual calculation.

Then, use option 2 to produce the param.inc file needed to compile lev00. This is the main purpose of this utility.

If you did a band staructure calculation with VASP (i.e. with fixed density) using the $\mathbf{k}$-point DOS sampling from tetr , and would like to calculate the DOS/LDOS with lev00, you also must use option 3. The file band.out with Kohn-Sham eigenvalues will then be written that lev00 can understand. Note that KPOINTS and brill.dat will also be needed from your tetr run prior to the VASP one.

The other two options of the routine are redundant as tetr has them all: option 4 is equivalent to the option M $\rightarrow$Rf of the M-menu of Section 2.6.5 and is to do with the VASP way of changing atomic positions to lie between 0 and 1 in fractional coordinates (which is sometimes confusing!), while option 6 calculates and shows atomic displacements. These two options refer to the initial geometry file under N3. The corrected file will be stored as in N4, while displacements - with the name under N5. All file names in N1 - N5 can be modified from the default values.