My Community

Hi,

I realized that with VASP6.4.2, the atomic symbols are automatically change in the CONTCAR file such as for C and H (given in the POSCAR) are C_h/1e4d9ea6ed H_h/143491dd1c, respectively. If one uses the CONTCAR file for continuation with this new symbols, can it be a problem?

I also realized that phonopy recognize these symbols as H and He for some reason.

Regards,

Dear burakgurlek,

The string after "/" in the atom species is the hash value taken from the POTCAR file, which is used to identify the potential.
This option is added as part of our work on supporting potentials stored in HDF5 format.

VASP can handle POSCAR files with hash values after species symbols, so one can restart the calculation from such CONTCAR.

If you would like to disable hash codes in CONTCAR files you can use a patch provided in this thread.