[Pw_forum] Need help in spin polarized calculations

sayan chaudhuri csayan895 at gmail.com
Mon Jul 3 06:13:33 CEST 2017

Dear QE experts,

I have another two questions from the reply. May be these are very trivial
but as a beginner I am unable to understand these things.

1. *tot_magnetization works with fixed occupation. *So to use
tot_magnetization card one have to use none but fixed occupation. But in
manual it says fixed occupation works with insulator with a band gap, while
my system is metallic (Heusler system). So what to do in my case?

2. To achieve a reasonable tot_magnetization I have to minimize the total
energy value?

Thanking you in advance,
    Sayan Chaudhuri
    Research Scholar
    IIT Indore

On Mon, Jul 3, 2017 at 9:23 AM, sayan chaudhuri <csayan895 at gmail.com> wrote:

> Dear Mostafa Youssef,
>     Thanks a lot for the apt explanation.
> Sayan Chaudhuri
> On Sun, Jul 2, 2017 at 8:27 PM, Mostafa Youssef <myoussef at mit.edu> wrote:
>> Dear Sayan,
>> 1- nspin=2 works whether you use LDA or GGA.
>> 2- start_magnetization works when you apply smearing (occupation tag).
>> Using this tag you give an initial guess and let the code to find the final
>> magnetization associated with some nearby local energy minimum.
>>  tot_magnetization works with fixed occupation.  Here you ask the code to
>> maintain the overall magnetization you specified. There is no guarantee
>> that this will lead to the ground state. But it is useful to do many
>> simulations each with certain total magnetization and compare their final
>> energies.
>> You can learn a lot about the practical aspects of these tags/key words
>> by going over the examples of pw.x and previous forum posts.
>> Regards,
>> Mostafa
>> AUC / MIT
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