Spin-polarized calculation

Spin-polarized calculation for Ni

Input files

atom.config

     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

etot.input

   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

提示

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

Ni.SG15.PBE.UPF

提示

Ni.SG15.PEB.UPF is the pseudopotential file.

Calculations

1. You can submit PWmat tasks in different ways:

   mpirun -np 4 PWmat | tee output

Note

Run the command directly

   #!/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

Note

Submit the task with a pbs script

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

   grep "spin_up;dn;loc_diff" REPORT | tail -1

>>> spin_up;dn;loc_diff  =       9.3432875202        8.6567124798        0.7832247298