Other Output Files

Apart from the console output, our CPMD run created a few other files. Most importantly the restart file RESTART.1 and its companion file LATEST. The restart file contains the final state of the system when the program terminated. The restart file is binary and - due to the way how FORTRAN stores binary data - not generally compatible between different machines and compilers. Most FORTRAN compilers have flags that affect the way how binary files are encoded and those one may be able to compile CPMD so that it can read data from a different platform, but that in turn implies, that binary files can be incompatible between two different compilations on the same machine with the same compiler, if different settings for the encoding were used.

The restart file is needed for other calculations (see RESTART), which need a converged wavefunction as a starting point. The file GEOMETRY.xyz contains the coordinates of the atoms in Angstrom and in a format, that can be read in by many molecular visualization programs. The GEOMETRY contains coordinates and velocities/forces in atomic units.