[Pw_forum] phosphorene monolayer

[Matthieu Fortin-Deschênes]

What values of lattice parameters and band gap did you get? With LDA  
you expect some differences compared to experimental values.

Matthieu

Gautam Gaddemane <gautamg88 at gmail.com> a écrit :

> Dear All,
>
> I am trying to calculate the bands tructure for monolayer phosphorene and I
> am just a week old in using quantum espresso.
>> From the bulk unit cell I prepared an input file to relax the structure but
> I was not able to get a good lattice constant nor a good band gap. It would
> be very helpful if someone would guide me in this procedure.
> I have attahced the file I used to relax in this email
>
>
> &CONTROL
>   calculation='vc-relax',
>   outdir='./',
>   prefix='calc',
>   pseudo_dir='./',
>   verbosity='high',
> /
>
> &SYSTEM
>   ibrav=0,
>   celldm(1)= 8.276999830d0
>   nat=4,
>   ntyp=1,
>   ecutwfc=60,
>   ecutrho=360,
>   input_dft='lda',
>   occupations='smearing',
>   smearing='mv',
>   degauss=0.005d0,
> /
>
> &ELECTRONS
>   conv_thr=1d-06,
>   mixing_beta=0.7d0,
> /
> &IONS
>   ion_dynamics='bfgs'
> /
>
> &CELL
>   cell_dynamics='bfgs'
>   cell_dofree='2Dshape'
> /
> ATOMIC_SPECIES
>   P 30.973800d0 P.pw-mt_fhi.UPF
>
> ATOMIC_POSITIONS {crystal}
>
>  P  0.090000004         0.000000000         0.050195117
>  P  0.909999967         0.000000000         0.949804902
>  P  0.590000033         0.500000000         0.949804902
>  P  0.409999996         0.500000000         0.050195117
>
> K_POINTS {automatic}
>
>   12 12 1 0 0 0
>
> CELL_PARAMETERS {alat}
>
>      1.0000000000000000    0.0000000000000000    0.0000000000000000
>      0.0000000000000000    0.7511415530000000    0.0000000000000000
>      0.0000000000000000    0.0000000000000000   4.68036529200000000
>
>
> thank you
> Gautam
>
> GAUTAM GADDEMANE
> DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING
> UNIVERSITY OF TEXAS AT DALLAS