[Pw_forum] vdW interactions and HSE type calculations

[Yusuf Zuntu]

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. Thank you

&controlcalculation='scf'
restart_mode='from_scratch',prefix='triazsTM',wf_collect = .TRUE.pseudo_dir ='/home/yusuf/upf_files' outdir='/home/zuntu/striazine/stsave'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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