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Dear all
I did bader charge analysis, but i got the below error:
The files are attached in the following drobox link:
https://www.dropbox.com/s/2hwim24n2bi05 ... r.zip?dl=0


Error:

" At line 200 of file /tmp/bigdft-suite/bigdft/src/tools/bader/dipole_mod.f90
Fortran runtime error: Index '1' of dimension 1 of array 'ions%atomic_num' above upper bound of 0

Error termination. Backtrace:
#0 0x7f5d9996b2ed in
#1 0x7f5d9996bed5 in
#2 0x7f5d9996c2a7 in
#3 0x5562c8b2a39f in __dipole_mod_MOD_dipole_output
at /tmp/bigdft-suite/bigdft/src/tools/bader/dipole_mod.f90:200
#4 0x5562c8b09196 in charge
at /tmp/bigdft-suite/bigdft/src/tools/bader/main.f90:96
#5 0x5562c8b08cf8 in main
at /tmp/bigdft-suite/bigdft/src/tools/bader/main.f90:41
"

Please post your calculation according to the forum guidelines (POSCAR, INCAR, KPOINTS, POTCAR) so that we can reproduce the calculation.

Sorry, please find the below dropbox link for the input files:
https://www.dropbox.com/sh/jt4vuln4yuti ... gZ6Aa?dl=0

Which version of VASP did you use?

And compiler toolchain?

I tried to run it, the calculation takes too long for testing on our machines.
How far did the calculation go until you got the error? Please provide your stdout.

Dear Dr. ferenc karsai
I re-installed it again and it works now.
Thanks a lot for your swift responses.
Regards

I'm glad that it works for you now.