Setup & Introduction
Download the current version of 23vaspAS: 23vaspAS
Open the 23vaspAS file, search for "ALLPOTCARS=", and insert the location of your "potcars" directory.
"potcars" should contain directories that contain one POTCAR each. The name of each directory should reflect its POTCAR. So for instance, to find the POTCAR for Rh_sv_GW, you would go to /potcars/Rh_sv_GW/POTCAR.
With that you should be ready to start using 23vaspAS.
How to use 23vaspAS:
Copy 23vaspAS to a new directory and open a new file named "input". That's where you will specify the tasks that shall be automated.
Example for a simple input file:
MAINDIR=$(pwd) # allways has to be specified!!!
VASP="mpirun -np 8 vasp" # allways has to be specified!!!
GNUPLOT="gnuplot" # useful if specified - automatically excecutes gnuplot input files and stores plots (here the DOS) in .png format
POTCAR="Si" # use the Si POTCAR # allways has to be specified!!!
setdefaults # set all tags related to POSCARs, INCARs, and KPOINTSs to their default values
#incar tags:
ISMEAR=0 # change ISMEAR to 0
ENCUT=260 # change ENCUT to 260
#other tags:
VOLUME_diamond=20 # change the volume per atom that is used in diamond structures to 20 angstrom^3
KPOINTS_diamond=25 # change the kpoints mesh that is used for diamond structures to 25x25x25
#functions:
relaxation diamond # this function will make a directory "relaxation_diamond" and perform a relaxation on the primitive diamond structure using the previously specified tags
# it will also automatically update the value stored in VOLUME_diamond so that the optimal volume is used in further calculations
densityofstates diamond # similarly, this function will make a directoy "densityofstates_diamond" and calculate the DOS of the diamond structure
# it will automatically prepare a gnuplot input file densityofstates_gnup_diamond_PE (also in "densityofstates_diamond") with wich the results can be quickly accessed
A list of tags, available structures, and available functions you can use can be found in the navigation bar on the left.
Use for-loops, if-statements, and make and change directories according to bash syntax in the input file for more complex projects. Examples for more complex input files can be found here.
To start the calculations copy 23vaspAS to your directory and type:
cat 23vaspAS input > jobscript
chmod +x jobscript
./jobscript
Alternatively, just source 23vaspAS and use the functions interactively. This mode works best for quick tests - not so much for complex high-throughput projects though:
source 23vaspAS
The results will be summarised in "output.txt".
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