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Let's suppose I want to run the same calculation but for different configurations (= different POSCAR). For all calculations I have the same INCAR, POTCAR and KPOINTS. Those could be stored in a parent directory and in each subdirectory there is the POSCAR. Now I want to run a bashscript (.sh file), where the working directory is the directory with POSCAR. Is it possible to call the INCAR, POTCAR, KPOINTS from the parent directory ? I do not want to copy them in each directory.

Best, Lukas

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  • $\begingroup$ I do phonopy calculations with vasp all the time and this is the exact situation. I simply copy the INCAR, POTCAR, and KPOINTS file into each subdir and then go into the subdirs and run the calculations. I use a python script rather than a bash script to automate it. Why don't you want to copy the input files? You can just add a bonus command to delete them after running if you don't want them in the subdirs... $\endgroup$ Mar 5 at 18:03

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For VASP it is best to just copy over the duplicate files. You can use a tool like ASE which allows you to move just a single script (that will end up generating these duplicate files) or you can symbolically link the files such that the same INCAR is used for each calculation.

This symbolic link trick can be used to save a lot of space in terms of INCARs or be used to move CHGCAR or WAVECAR files off to a scratch directory for example as well, if file space is the concern.

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