Quang Nguyen

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DOSCAR Utility: Update 3

NEW! A newer version of this program can be found here.

This program is for splitting DOSCAR file created by VASP and/or sum up the atomic projected DOS over some groups of atoms

WHAT’S NEW
- Now LORBIT=2 (in INCAR file) is not required anymore
- Added information for projected DOS (l- or l,m-)
- Added information for orbital types (s, p, d, f)
- Fixed a bug in the length of the first input argument
- Now the Fermi level can be shifted (to zero) manually
- Updated program help

REQUIREMENTS
DOSCAR file from VASP static calculation

USAGE
dosutil -h : Display program help
dosutil -[f]t [output] : Get total DOS
dosutil -[f]a [output] : Get projected DOS for all atoms
dosutil -[f]p N [output] : Get projected DOS for atom N
dosutil -[f]s1 N1 N2 [output] : Sum up projected DOS of atoms N1 to N2
dosutil -[f]s2 N1 N2... [output] : Sum up projected DOS of atoms N1, N2,...

NOTES
- Please do not use number only for 'output' if 's2' is used
- If no 'output' is set, program will write to default file with prefix 'i'
- Fermi level is shifted by default. It can be switched off by using 'f' option

EXAMPLES
- Get total DOS of the system, not shifting the Fermi level:
$ dosutil -ft --> output is iDOS
$ dosutil -ft TDOS --> output is TDOS
- Get projected DOS of the 2nd atom, shifting the Fermi level:
$ dosutil -p 2 --> output is iLDOS002
$ dosutil -p 2 LDOS2 --> output is LDOS2

LICENSE
This program is a closed source software. Everyone can use it for free of charge.

DOWNLOAD
Select the appropriate platform to download a binary of the program:
If there is any problem, please contact me.