Environment variable problem with ASE VASP calculator

ASE
1

Hello,

I am trying to run VASP through ASE calculator to using a FLARE workflow. On submitting the job, it stops with an error because ASE cannot find the pseudopotential files. The error is as follows:
RuntimeError: Looking for PP for potpaw_PBE/Al/POTCAR
The pseudopotentials are expected to be in:
LDA: $VASP_PP_PATH/potpaw/
PBE: $VASP_PP_PATH/potpaw_PBE/
PW91: $VASP_PP_PATH/potpaw_GGA/

                    No pseudopotential for Al!

I have exported the environment variable by adding different variations of the following line in my .bashrc:
export VASP_PP_PATH=$HOME/jonemec
export VASP_PP_PATH=$HOME/jonemec/potpaw_PBE
export VASP_PP_PATH=“/home3/jonemec”
export VASP_PP_PATH=“$VASP_PP_PATH:/home3/jonemec/potpaw_PBE”
export VASP_PP_PATH=~/potpaw_PBE
export VASP_PP_PATH=/home/jonemec/potpaw_PBE

The error seems to be that the PP files cannot be found no matter what path I export! Any help will be greatly appreciated.

Thank you!

2

In Bash, $HOME includes your username “jonemec”, and ASE will look for a directory named potpaw_PBE in $VASP_PP_PATH. So if your file structure looks something like

/home/jonemec/potpaw_PBE/Be/POTCAR

then you should just set VASP_PP_PATH to $HOME.

Then $VASP_PP_PATH/potpaw_PBE will expand to /home/jonemec/potpaw_PBE , a directory that exists.

3

Thank you!!!