Dear Mr Nishihara,
I want to perform a GGA+U calculation. But , in the GGA+U console, I can't set the Hubbard U parameters. After setting values , it just becomes 0.00000000 again and I get errors as Hubbard are not going in the input files. Could you please show me a way ? Am I missing something ?
Thank you Mr Nishihara. I wonder why I never did that .
After entering Hubberd parameter,
you have to press the ENTER key.
I clicked the toggle 'Apply GGA+U' . I still don't know why it is happening. Yes, I plan on using Hybrid Functionals
Did you click the toggle of 'Apply GGA+U'?
It may be reasonable to use HSE06 or mBJ not +U, for accurate bandgap.
My input file is simple for a GaN input file (generated by BURAI)
&CONTROL
calculation = "scf"
max_seconds = 8.64000e+04
pseudo_dir = "/home/anik/.burai/.pseudopot"
/
&SYSTEM
a = 3.21629e+00
c = 5.23996e+00
degauss = 1.00000e-02
ecutrho = 1.00000e+02
ecutwfc = 2.50000e+01
ibrav = 4
nat = 4
ntyp = 2
occupations = "smearing"
smearing = "gaussian"
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
4 4 2 0 0 0
ATOMIC_SPECIES
Ga 69.72300 Ga.pbe-dnl-kjpaw_psl.1.0.0.UPF
N 14.00674 N.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Ga -0.000002 1.856927 2.624592
Ga 1.608147 0.928462 0.004611
N -0.000002 1.856927 0.650384
N 1.608147 0.928462 3.270365
Now, I got the bandgap to be much less than exp. I want to perform an U calculation
Now, ain't I supossed to Tick the GGA+U option and set the U parameters?
Let me see your input file and screen-shot of GGA+U.