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?
Thanking you, Sayan Chaudhuri On Tue, Jul 4, 2017 at 1:46 PM, Mostafa Youssef <[email protected]> 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. > > > Regards, > Mostafa > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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