[CP2K-user] Wannier function calculation
SS
shya... at gmail.com
Mon Oct 7 10:04:30 UTC 2019
Dear cp2k users
I want to run wannier function calculations of my system (Metal aqua
complex) using cp2k. I followed the tutorials given in the cp2k forum
related to wannier function calculations. When I follow the same procedure
in my system it's writing cube files. (A large number of cube files as my
system has near 300 atoms including metal).
My queries are
1) How to find out which cube file has the information corresponding to the
metal.
2) How to identify the wannier functions which are associated with the
metal and to visualize it.
Thank You
Shyam
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