Dear all,
I was asked to take into considerations of vdW interactions and HSE type hybrid
functionals in my calculations. My system involves adsorption of
atoms/molecules on 2D monolayer with embedded 3d Mn atom. It was run using
DFT+U. Please I want to know if DFT+U and vdW interactions have been
implemented in the QE version and how to include vdW interactions in my
calculation. Additionally, the embedded Mn 2D monolayer is semiconducting with
ferromagnetic ground state, I was also asked to use HSE type calculations for
the band gap correction. I want you to please advice me on how to implement HSE
type calculations and DFT+U on my system. specifically the input flags required
for the calculations in both cases. Please find below the input details.
&control calculation='scf' restart_mode='from_scratch',
prefix='triazsTM', wf_collect = .TRUE. pseudo_dir ='/' outdir='/'
tstress = .true. , tprnfor = .true. , verbosity = 'high', / &system
ibrav=4, celldm(1)= 26.82587947, celldm(3)= 1.11 nat= 51, ntyp= 4, nspin
= 2 , starting_magnetization(1) = 0.4, ecutwfc=40.0, ecutrho=480.0,
occupations ='smearing', smearing ='mv', degauss = 0.06,
lda_plus_u=.true. Hubbard_U(1)=4.3, / &electrons /ATOMIC_SPECIES Mn
54.938045 Mn.pbe-sp-van.UPF C 12.0107 C.pbe-van_bm.UPF N 14.0067
N.pbe-van_bm.UPF O 15.9994 O.pbe-van_bm.UPFATOMIC_POSITIONS
(angstrom)--------------------------------------------
Yusuf ZuntuPhD candidateUSM, Malaysia
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