pwmat:demo:soc
目录
Spin-orbit coupling bandstructure calculation without magnetic moment
Spin-orbit coupling bandstructure calculation without magnetic moment for GaAs
There are two steps, the first step is SCF calculation, and the second is NONSCF calculation.
First Step: SCF calculation
Input files
atom.config
4 LATTICE 4.38647521 0.00000000 0.00000000 -2.19323810 3.79879878 0.00000000 0.00000000 0.00000000 7.15850229 POSITION 34 0.66666667 0.33333333 0.87584179 1 1 1 34 0.33333333 0.66666667 0.37584179 1 1 1 48 0.66666667 0.33333333 0.50004945 1 1 1 48 0.33333333 0.66666667 0.00004945 1 1 1
etot.input
1 4 JOB = SCF IN.PSP1 = Cd.SG15.PBE.SOC.UPF IN.PSP2 = Se.SG15.PBE.SOC.UPF IN.ATOM = atom.config CONVERGENCE = difficult SPIN = 22 Ecut = 50 Ecut2 = 100 MP_N123 = 12 12 5 0 0 0 XCFUNCTIONAL = PBE
- Spin: specifies spin polarization, 22:Spin-orbit coupling, but without magnetic moment.
- CONVERGENCE: control the convergence parameters of the SCF self-consistent iteration, possible values: easy or difficult.
Cd.SG15.PBE.SOC.UPF, Se.SG15.PBE.SOC.UPF
Spin-orbit pseudopotential files need to be used.
Calculations
- You can submit PWmat tasks in different ways:
mpirun -np 4 PWmat | tee output
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
Submit the task with a pbs script
Second Step: NONSCF calculation
Input files
atom.config
4 LATTICE 4.38647521 0.00000000 0.00000000 -2.19323810 3.79879878 0.00000000 0.00000000 0.00000000 7.15850229 POSITION 34 0.66666667 0.33333333 0.87584179 1 1 1 34 0.33333333 0.66666667 0.37584179 1 1 1 48 0.66666667 0.33333333 0.50004945 1 1 1 48 0.33333333 0.66666667 0.00004945 1 1 1
etot.input
1 4 JOB = NONSCF IN.PSP1 = Cd.SG15.PBE.SOC.UPF IN.PSP2 = Se.SG15.PBE.SOC.UPF IN.ATOM = atom.config SPIN = 22 Ecut = 50 Ecut2 = 100 XCFUNCTIONAL = PBE IN.VR = T IN.KPT = T
- Read IN.VR from previous SCF calculation. To copy OUT.VR and OUT.FERMI from the SCF calculation to your current working drectory and rename IN.VR.
- IN.KPT is the k-points file which PWmat will use for band structure calculation, one can use “split_kp.x” utility to get it. You should prepare an input file for “split_kp.x”, which can be named “gen.kpt”:
BAND # COMMENT line 20 # number of k-points between G and M 0.000 0.000 0.000 G # reciprocal coordinates; label 'G' for Gamma point 0.500 0.000 0.000 M 20 0.500 0.000 0.000 M 0.333 0.333 0.000 K 20 0.333 0.333 0.000 K 0.000 0.000 0.000 G 20 0.000 0.000 0.000 G 0.000 0.000 0.500 A 20 0.000 0.000 0.500 A 0.500 0.000 0.500 L 20 0.500 0.000 0.500 L 0.333 0.333 0.500 H 20 0.333 0.333 0.500 H 0.000 0.000 0.500 A 20 0.500 0.000 0.500 L 0.500 0.000 0.000 M 20 0.333 0.333 0.500 H 0.333 0.333 0.000 K
split_kp.x gen.kpt
After running “split_kp.x gen.kpt”, it will generate “IN.KPT” and “HIGH_SYMMETRY_POINT” (high-symmetry points information) files.
Cd.SG15.PBE.SOC.UPF, Se.SG15.PBE.SOC.UPF
Spin-orbit pseudopotential files need to be used.
Calculations
- You can submit PWmat tasks in different ways:
mpirun -np 4 PWmat | tee output
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
Submit the task with a pbs script
- After NONSCF calculation, you can run “plot_band_structure.x” to obtain band structure in your current working directory. Then it will generate the following files: bandstructure.eps, bandstructure.png, bandstructure.pdf and bandstructure_1.txt (the data file of band structure), which can be used to plot band by origin or gnuplot.
plot_band_structure.x
pwmat/demo/soc.txt · 最后更改: 2024/02/04 17:42 由 pengge
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