magnetization of bcc-Fe
wang... at gmail.com
wang... at gmail.com
Sat May 21 02:47:46 UTC 2016
Hi everyone,
Some update here.
I increased the cell size to 3x3x3 times the conventional cell of 54 atoms,
and I got the seemly correct magnetization, without changes on basis set
and pseudopotential.
I do not know what actually caused the change. Unfortunately, I have to put
resources at hand on other priorities now.
Yi Wang
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