[Pw_forum] Need help in spin polarized calculations

Mostafa Youssef myoussef at mit.edu
Sun Jul 2 16:57:28 CEST 2017

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.

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