[Pw_forum] Monolayer WSe2 band structure related problems

[Anindya Bose]

Actually I have used esm_bc to add vacuum in the structure.How can I add
vacuum in this monolayer WSE2 structure using quantum espresso.Which code
should be used.

On Wednesday, March 1, 2017, Giovanni Cantele <giovanni.cantele at spin.cnr.it>
wrote:

> It is not clear how and to what extend your band structure differs from
> shat you expect.
> However, one issue I can see is that if you want to study MONOLAYER WSe2,
> you should be aware of the fact that the vacuum space, separating the
> periodic replicas
> along your z direction should be large enough to prevent them from
> interacting (otherwise, you are considering a periodic crystal also along
> that direction). Currently, as far as I can see such vacuum is < 5A,
> definitely too small to simulate a monolayer. Additionally, you also
> include vdw_corr, usually introduced
> to better describe inter-layer interaction, whereas you are claiming that
> you want to study a system composed by a single layer.
> Also, I think that you don’t need to use the variable esm_bc just to
> calculate the properties of a monolayer.
>
> Giovanni
>
>
>
>
> > On 1 Mar 2017, at 14:01, Anindya Bose <anindya at iiita.ac.in
> <javascript:;>> wrote:
> >
> > Dear Sir,
> >
> > &CONTROL
> >   calculation='nscf',
> >   outdir='monolayer WSe2',
> >   prefix='calc',
> >   pseudo_dir='/home/anindya/Desktop/pseudopotentials',
> >   verbosity='low',
> >   disk_io='high',
> >   wf_collect=.true.,
> >   etot_conv_thr=1d-02,
> >   forc_conv_thr=1d-02,
> > /
> >
> > &SYSTEM
> >   noncolin=.true.,
> >   lspinorb=.true.,
> >   ibrav=0,
> >   celldm(1)=6.2020811408d0, celldm(3)=4.3566118221d0,
> >   nat=3,
> >   ntyp=2,
> >   ecutwfc=40.0d0,
> >   nbnd=200,
> >   vdw_corr='Grimme-D2',
> >   starting_magnetization=0.05,
> >   force_symmorphic=.true.,
> >   input_dft='PBE',
> >   esm_bc='bc1',
> >   no_t_rev=.false.,
> > /
> >
> > &ELECTRONS
> >   diagonalization='david',
> >   conv_thr=1d-08,
> >   mixing_mode='plain',
> >   mixing_beta=0.700d0,
> > /
> >
> > &ions
> >   ion_dynamics ='bfgs',
> > /
> >
> > &cell
> >   cell_dynamics ='bfgs',
> >   cell_factor=15,
> > /
> >
> > ATOMIC_SPECIES
> >   Se 78.960000d0 Se_ONCV_PBE-1.0_nr.oncvpsp.upf
> >   W 183.840000d0 W_ONCV_PBE-1.1_nr.oncvpsp.upf
> >
> > CELL_PARAMETERS (alat=  6.20208114)
> >    1.008112278   0.000000000   0.000000000
> >   -0.504056139   0.873050842   0.000000000
> >    0.000000000   0.000000000   2.445357065
> >
> > ATOMIC_POSITIONS {alat}
> >   W        0.504056139   0.291016947   1.222674975
> >   Se       0.504056139  -0.291016947   0.699051439
> >   Se       0.504056139  -0.291016947   1.746298512
> >
> >
> > K_POINTS {crystal_b}
> > 4
> > # Gamma-K-M-Gamma
> > 0 0 0   20 !G
> > 0.33 0.33 0 20 !K
> > 0.5 0 0 20 !M
> > 0 0 0 20 !G
> >
> > I am not getting the WSe2 monolayer band structure, can you please help
> me in this regard.
> > _______________________________________________
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>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <javascript:;>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
>
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