Pseudupotential with no electron on one atom
wangxu... at gmail.com
Sat Jan 23 22:53:30 CET 2016
I am trying to set up with a calculation with CP2K, for testing if a
modified pseudopotential will cause any energy change on a remote atom,
therefore I am wondering if cp2k can run the type of calculation that allow
me to put the modified potential on an atom but no electron on this atom.
If anyone would help me with this I'd appreciate it!
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