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版本:2024.05

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

  1. 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