Scripts

The followings scripts are short programs which use the vasptools module. In the terminal if you give the option -h to the script a short help will be printed.

chgsplit

chgsplit [CHGCAR]

Split charge density into spin up and spin down charge density and write them into files.

Parameters:CHGCAR (file) – name of a CHGCAR file (default is CHGCAR).

Default file name for the CHGCAR file is CHGCAR. In output the spin up charge density is written in file CHGCAR_up and the spin down charge density is written in file CHGCAR_down.

Examples

chgsplit

chgsplit CHGCAR

chgsum

chgsum CHGCAR1 CHGCAR2 fact1 fact2

Do simple linear operations on charge densities from two CHGCAR file.

Parameters:

• CHGCAR1 (file) – name of the first CHGCAR file
• CHGCAR2 (file) – name of the second CHGCAR file
• fact1 (float) – scaling factor for CHGCAR1 (default 1.0)
• fact2 (float) – scaling factor for CHGCAR2 (default 1.0)

On output the file CHGCAR_sum contains the density computed by the following expression

fact1 * CHGCAR1 + fact2 * CHGCAR2

Examples

chgsum AECAR0 AECAR2

chgsum AECAR0 CHGCAR 1.8 0.2

cvgVASP

convVASP [OPTIONS] ... [FILES]

convVASP read convergence data on the OUTCAR file and either write them into files in order to plot them with your favorite soft or plot them directly using matplotlib. The last argument has to be an OUTCAR file, if absent, ‘./OUTCAR’ will be used.

Parameters:

• -h – print help and exit
• -t – instead of plot convergence data, they are printed into files.

Examples

cvgVASP

cvgVASP ../OUTCAR

getBands

getBands [OPTIONS] ... [FILE]

Read energy bands on vasprun.xml file and either extract them into files or plot them directly. The last argument has to be the xml file, if absent ‘./vasprun.xml’ will be used.

Parameters:

• –help (-h) – print this help
• –tofiles (-t) – Print energy bands into files.
• –directions (-d) – One file is created for each line of the reciprocal space along which energy bands were computed. This option is relevant only when you want to print energy bands into file, -t option, and if the k-point grid was generated automatically.
• –quiet (-q) – Remove output

Examples

getBands

getBands -t

getDeplacement

getDeplacement [FILE1] [FILE2]

Read first and last structures in a vasprun.xml file and, for each atom, compute the distance between the initial position and the last position. You can also give two POSCAR files (or CONTCAR). The first one will be use as the initial position and the second will be use as the final position.

By default, the file ‘./vasprun.xml’ is read. You can give an other file in the command line.

Examples

getDeplacement my_calculation.xml
getDeplacement POSCAR CONTCAR

getDOS

getDOS [OPTIONS] ... [FILE]

Read density of states data on vasprun.xml files and either extract them into files or plot them directly. The last argument has to be the xml file, if absent ‘./vasprun.xml’ will be used.

Parameters:

• –help (-h) – Print this help
• –tofiles (-t) – Print total DOS into files. Projected DOS are printed if you add -p option.
• –projected (-p) – Print projected DOS into files.
• –quiet (-q) – Low verbosity

Examples

getDOS
getDOS -t
getDOS -t -p
getDOS -p

postDOS

postDOS()

Read density of states data on vasprun.xml files and do some post treatments :

• Compute the sum of all projected DOS
• Compute the contribution to the total DOS of each atom type or the contribution of one specific atom if -iat option is specified.

Parameters:

• –help (-h) – Print help and exit
• –help – Print help and exit
• -iat N (int) – Output the contribution of atom N to the total DOS

getMaille

getMaille [POSCAR]

Read the lattice vectors in a POSCAR or CONTCAR file and print the lattice parameters. If you do not give a file name getMaille will print suggestions.

getCharges

getCharges()

Compute atomic charges from a Bader caclculations done with the bader program of the University of Texas at Austin : bader.

Parameters:–help (-h) – Print help and exit

Run the script in the same directory where you did the bader calculation. Requirements :

• a ACF.dat file (bader program output).
• a vasprun.xml file or a POSCAR/CONTCAR file in order to read atom namess.

visVMD

I wrote this script before I found VESTA and today I do not use it anymore. But it could be useful in order to do nice crystal pictures such as the one in the sidebar.

visVMD [OPTIONS]

visVMD read output files of VASP and write a VMD script in order to visualize VASP structures with VMD. visVMD can read either POSCAR and CONTCAR files or directly vasprun.xml files. The xml file is the best choice because it contains atom names. If you read a POSCAR or a CONTCAR file of a 4.X version of VASP, visVMD will ask you the name of each atom.

Parameters:

• –help (-h) – print this help
• -p –prefix prefix (string) – visVMD use [prefix] in order to name output files (default is ‘vis’).
• -f –file file (string) – file is an output file of VASP containing structure data. It is either the xml file or a POSCAR or CONTCAR (default ‘vasprun.xml’).
• –poscar – say that the file is either a POSCAR or a CONTCAR
• –unitcell (-u) – add all images of the atoms of the unit cell which are into the unit cell.
• –final (-e) – read the last structure of the xml file (default if [file] is an xml file).
• –initial (-i) – read the first structure of the xml file.
• -n –supercell N1xN2xN3 (int*int*int) – make a supercell N1 times N2 times N3. Do not set spaces in the expression.
• –liaisons (-l) – make connectivity between atoms.

Examples

visVMD -u -l
visVMD -u -l --poscar -f POSCAR
visVMD -u -l -n 2x2x2