[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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/9ce096c2-49f0-4eda-ba1d-fc43c7e93ab7n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230306/f23f4ad0/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.inp
Type: chemical/x-gamess-input
Size: 13931 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230306/f23f4ad0/attachment.inp>


More information about the CP2K-user mailing list