Is it possible to direct VASP to read a POSCAR-xyz file instead of reading the default POSCAR?

For example, I want to run VASP in the Quantum ESPRESSO format:

$/PW.x < QE.in > QE.out . 

Here pw.x can read any filename that we give with a file extension of .in.

In the same way, I want to direct VASP to read POSCAR-xyz file instead of POSCAR.


1 Answer 1


Vasp package will not read any other name instead of POSCAR, The best trick is to write a small script , Here is bash script

for xyz in `seq  1 1 5` # change the range needed
mkdir $xyz
cp INCAR $xyz/
cp POTCAR $xyz/
cp POSCAR.$xyz $xyz/POSCAR
cp KPOINTS $xyz/
cd $xyz
vasp-5.4.4  # This is vasp run command add mpi if needed
cd ..

Save this as script.sh and run as bash script.sh You can also combined POSCAR, KPOINTS and INCAR as single script VASP.sh same as quantum espresso.

  • $\begingroup$ Thanks, Pranav, So we can not use POSCAR-xyz as such as an input for VASP. We have to make it POSCAR only, right? $\endgroup$
    – kcb
    Commented Aug 17, 2021 at 5:34
  • 1
    $\begingroup$ @kcb yes INPUT file name should be POSCAR only $\endgroup$ Commented Aug 17, 2021 at 13:03

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