Alpha/Beta Occupations

Yingchun Zhang zhangyin... at 126.com
Sun Sep 17 02:05:59 UTC 2017


Hi, carlos,

    I didn't use smearing before so i am not sure if i got your point, but 
CP2K_INPUT <https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT.html> / 
FORCE_EVAL 
<https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL.html> / 
SUBSYS 
<https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html>
 / KIND 
<https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html>
 / BS 
<https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html> might 
help to set occupations of the spin orbits,

Yingchun
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