UT theoretical chemistry code forum

I have just finished running a second higher fft-mesh in order to correct charge problems with my bader analysis and now I am getting the following error. I sum the AE*0 and 2 files like suggested and it seems to work fine even though it takes a long time. Then when i try to run bader using the CHGCAR -ref CHGCAR_sum I get this error.

PGFIO-F-231/list-directed read/internal file/error on data conversion.
In source file Charge.f90, at line number 41

When i look at either CHCAR files i don't see any difference in line 41.

Have you seen this before. Thanks.

It seems like there is some problem with the reading of the CHGCAR.

But first, from your error message relating to Charge.f90, it seems that you might have a very old version of the code. Is that right? If your run 'bader -v', what version do you have. The Charge.f90 file was replaced by charge_mod.f90 quite a while ago.

Another possibility is that there is some problem with how the CHGCAR files are being summed. We provide a perl script for doing this called chgsum.pl. But, this does not produce a file in exactly the same fortran format from vasp. There is another script called chgsumf.pl, which is slower but generates exactly the same format that is produced by vasp.

If your problem is not related to the bader code version number, try using this alternative script to see if it fixes the problem. I would be very interested to know if there is a case where the chgsum.pl script fails.

I tried to run bader -v and it said

-v DOES NOT EXIST IN THIS DIRECTORY
FORTRAN STOP

I updated the version of bader and it ran fine. the bader -v command also works fine now. thanks.