[CP2K-user] [CP2K:18519] PDOS for different elements
HUAN BI
hbi.trans.sci at gmail.com
Mon Mar 6 18:52:52 UTC 2023
Dear CP2K users and developers,
How can CP2K output the density of states of all atoms? I can't define
different atom labels in the xx.inp file, and I can't print out the density
of states of different atoms.
Can you tell me how to do.
In addition, how do I convert the optimized file (.xyz or .restart) into
a .cif file
Thanks in advance
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