[Pw_forum] Need help in spin polarized calculations

sayan chaudhuri csayan895 at gmail.com
Sat Jul 1 08:55:53 CEST 2017

Dear QE exparts,

    I am learning Quantum Espresso and intending to calculate electronic
properties for my full Heusler system. I have the following confusions
regarding spin polarized calculation.

  1. The input description page of pw.x says* nspin= 2* does a LSDA
calculation. So what happens when I am using a GGA functional
pseudopotemtial? And what is the procedure to do a spin polarized GGA

  2. How to specify the value of starting_magnetization or tot
_magnetization in a input? Does giving a non zero value of
tot_magnetization always ends up with a magnetic ground state?

    Kindly suggest me some solution.

    Sayan Chaudhuri
  Research Scholar
   IIT Indore
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