MDFF format (CONTFF, MDFF, POSFF)

The format used in the POSFF and CONTFF files used by MDFF

POSFF and CONTFF are read to obtain information from MDFF calculations. The program will try to read the IONS.POT file if the name of the input file is POSFF or CONTFF.

Write Options

-w

Sort atoms by atomic number

-u <elementlist>

Sort atoms by list of element symbols provided in comma-separated string w/o spaces

-i

Write IONS.POT file