[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




More information about the users mailing list