DCD files are quite versatile but suffer from nearly non-existing documentation except for some quite dated code that gets copied around between open source projects. They can hold atomic coordinates, velocities and forces – all designated by a different DCD file header: CORD, VEL, FRC. CP2K allows the user to […]
cp2k
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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 Mulliken spin charge, cube files) may be of interest to you.
This is an ongoing effort to collect error messages from CP2K which typically cannot be understood as long as one has a look into the source code. You have not found the error that is bugging you on this page? Try also part 1.
A few weeks ago, I came across Tableau which can be useful in my field of research despite the fact that it is meant to be used for something completely different.
This is an ongoing effort to collect error messages from CP2K which typically cannot be understood as long as one has a look into the source code. If you have not found your problem here, try also part 2 of this list.