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Version: 2024.05

DFT+U Calculation

DFT+U calculation for NiO

Input files

atom.config

           4
Lattice vector
4.1700000000 2.0850000000 2.0850000000
2.0850000000 4.1700000000 2.0850000000
2.0850000000 2.0850000000 4.1700000000
Position, move_x, move_y, move_z
28 0.000000000000 0.000000000000 0.000000000000 0 0 0
28 0.500000000000 0.500000000000 0.500000000000 0 0 0
8 0.250000000000 0.250000000000 0.250000000000 0 0 0
8 0.750000000000 0.750000000000 0.750000000000 0 0 0

etot.input

   1  4
JOB = SCF
IN.PSP1 = O.SG15.PBE.UPF
IN.PSP2 = Ni.SG15.PBE.UPF
IN.ATOM = atom.config
SPIN = 2
Ecut = 50
MP_N123 = 5 5 5 0 0 0
LDAU_PSP2 = 2 4.3 # LDAU_L, Hubbard_U, (optional Hubbard_U2)
tip

LDAU_PSP(i): specifies DFT+U method, LDAU_PSP2 means add U for Ni element. LDAU_L: selects l quantum number for which on site interaction is added; Hubbard_U: the strength of the effective on-site Coulomb interactions.

O.SG15.PBE.UPF, Ni.SG15.PBE.UPF

tip

O.SG15.PBE.UPF, Ni.SG15.PEB.UPF are the pseudopotential files.

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 DFT+U calculation, you can read total energy resulting from calculations with DFT+U.
grep "E_tot(eV)" REPORT | tail -1
>>> E_tot(eV) = -.92278062603732E+04 -.4049E-04