[Pw_forum] Need help in spin polarized calculations
csayan895 at gmail.com
Tue Jul 4 13:27:33 CEST 2017
Dear QE experts,
Thank you, sir, for the suggestion. I will follow the same.
I tried tot_magnetization along with smearing and varied tot_magnetization
to achieve the lowest total energy. And this optimization is giving the
same value of tot_magnetization as expected from slater-pauling rule. Is
this procedure is wrong?
On Tue, Jul 4, 2017 at 1:46 PM, Mostafa Youssef <myoussef at mit.edu> wrote:
> Dear Sayan,
> In the case of metallic systems, it is recommended to use smearing. With
> the smearing applied, you can use start_magnetization to give an initial
> guess for the magnetic moment. pw.x will try self-consistently to find the
> final magnetization that leads to minimum energy (Achieving both goals
> simultaneously). No need for the tot_magnetization in this case.
> Pw_forum mailing list
> Pw_forum at pwscf.org
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