跳到主要内容
版本:1.0

Spin-orbit coupling with noncollinear magnetization calculation

Spin-orbit coupling with noncollinear magnetization scf calculation for Fe

Input files

atom.config

     1
LATTICE
1.43407025 1.43407025 1.43407025
-1.43407025 1.43407025 1.43407025
-1.43407025 -1.43407025 1.43407025
POSITION
26 0.00000000 0.00000000 0.00000000 0 0 0
MAGNETIC_XYZ
26 0 0 6
提示

MAGNETIC_XYZ: specifies the initial magnetic moment in atom.config

etot.input

 1  4
JOB = SCF
CONVERGENCE = difficult
IN.PSP1 = Fe.SG15.PBE.SOC.UPF
IN.ATOM = atom.config
SPIN = 222
Ecut = 50
MP_N123 = 8 8 8 0 0 0 2 #NK1, NK2, NK3, SK1, SK2, SK3, FLAG_SYMM
XCFUNCTIONAL = PBE
提示

1.Spin: specifies spin polarization, 222:Spin-orbit coupling with noncollinear magnetization. 2.FLAG_SYMM: controls the symmetry operation, possible values:0, 1, 2, 3. 2 means: generate kpoints without any symmetry.

Cd.SG15.PBE.SOC.UPF, Se.SG15.PBE.SOC.UPF

提示

Spin-orbit pseudopotential files need to be used.

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

  1. After SCF calculation, you can read the final megnetic moment from REPORT or OUT.ATOMSPIN file.
grep "spin_xyz" REPORT | tail -1
>>>spin_xyz      = 0.49661188020102E-05  -.48919186091819E-05  0.24426253634560E+01

OUT.ATOMSPIN:

     magnetization

# of ion x y z tot_charge
--------------------------------
1 0.000 -0.000 2.443 16.000
--------------------------------
tot_cell 0.000 -0.000 2.443 16.000