[CP2K-user] [CP2K:18252] starting orbital occupation with floating point numbers

eitan eidelstein eitan.eidelstein at gmail.com
Sun Dec 25 08:27:00 UTC 2022


Hello,
is there a way to start unrestricted calculation with orbital occupation 
non-integer?
If I understand correct, the most similar is:
CP2K_INPUT <https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT.html> / 
FORCE_EVAL 
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL.html> / 
SUBSYS 
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html> 
/ KIND 
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html> 
/ BS 
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html> 
/ ALPHA 
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS/ALPHA.html>
which is with integer number only.
Is there is a way to supply the complete density matrix?
Thanks,
Eitan.

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