Tagged: cp2k

2

Unrecognized DCD header in CP2K

DCD files are quite versatile but suffer from nearly non-existing documentation. They can hold atomic coordinates, velocities and forces - all designated by a different DCD file header: CORD, VEL, FRC. CP2K allows the...

0

CP2K, where is my electron?

If you do unrestricted DFT calculations with CP2K for charged systems, you may wonder which spin channel the electron is taken from or added to. Moreover, the sign convention for any output (Hirshfeld or...