[Pw_forum] fixed vs starting magnetization
Karoly Nemeth
nemeth at anl.gov
Wed Feb 13 22:26:41 CET 2008
Guys,
is there any way to use
constrained_magnetization='atomic'
such that for some atoms for which starting magnetization has been defined
the magnetization will be allowed to vary during the SCF, for other ones
the magnetization would be kept fixed? It appears from INPUT_PW, that once
one uses constrained_magnetization='atomic', all starting magnetizations
will be frozen.
Thanks:
Karoly
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