====== Spin-polarized calculation ======

Spin-polarized calculation for Ni

===== Input files =====

atom.config

<code bash>
     1
 LATTICE
      0.00000000     1.76200000     1.76200000
      1.76200000     0.00000000     1.76200000
      1.76200000     1.76200000     0.00000000
 POSITION
  28     0.00000000     0.00000000     0.00000000 0 0 0
</code>

etot.input

<code bash>
   1  4
   JOB = SCF
   IN.PSP1 = Ni.SG15.PBE.UPF
   IN.ATOM = atom.config
   SPIN = 2
   Ecut = 50
   MP_N123 = 12 12 12 0 0 0
</code>

  - Spin: specifies spin polarization, 1:non-spin-polarized calculations, 2:spin-polarized calculations (collinear).


Ni.SG15.PBE.UPF

<WRAP round warning>
Ni.SG15.PEB.UPF is the pseudopotential file.
</WRAP>

===== Calculations =====

  - You can submit PWmat tasks in different ways:

<code bash>
   mpirun -np 4 PWmat | tee output
</code>

<wrap round tip> Run the command directly </wrap>

<code bash>
   #!/bin/bash
   #PBS -N SCF
   #PBS -l nodes=1:ppn=4
   #PBS -q batch
   #PBS -l walltime=100:00:00

   ulimit -s unlimited
   cd $PBS_O_WORKDIR

   mpirun -np 4 PWmat | tee output
</code>

<wrap round tip> Note Submit the task with a pbs script </wrap>

  - For spin-polarized calculations (collinear), the main output is REPORT file, you can read magnetic moment from it.

<code bash>
   grep "spin_up;dn;loc_diff" REPORT | tail -1
</code>

<code>
>>> spin_up;dn;loc_diff  =       9.3432875202        8.6567124798        0.7832247298
</code>