[Pw_forum] phosphorene monolayer

[Gautam Gaddemane]

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
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