<div dir="ltr"><div><div><div><div><div>Dear All,<br><br></div>I am trying to calculate the bands tructure for monolayer phosphorene and I am just a week old in using quantum espresso.<br></div>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.<br></div>I have attahced the file I used to relax in this email<br><br> <br>&CONTROL
<br>  calculation='vc-relax',
<br>  outdir='./',
<br>  prefix='calc',
<br>  pseudo_dir='./',
<br>  verbosity='high',
<br>/
<br> <br>&SYSTEM
<br>  ibrav=0,<br>  celldm(1)= 8.276999830d0
<br>  nat=4,
<br>  ntyp=1,
<br>  ecutwfc=60,
<br>  ecutrho=360,
<br>  input_dft='lda',
<br>  occupations='smearing',
<br>  smearing='mv',
<br>  degauss=0.005d0,
<br>/
<br> <br>&ELECTRONS
<br>  conv_thr=1d-06,
<br>  mixing_beta=0.7d0,
<br>/
<br>&IONS
<br>  ion_dynamics='bfgs'
<br>/
<br> <br>&CELL
<br>  cell_dynamics='bfgs'
<br>  cell_dofree='2Dshape'  
<br>/
<br>ATOMIC_SPECIES
<br>  P 30.973800d0 P.pw-mt_fhi.UPF
<br> <br>ATOMIC_POSITIONS {crystal}
<br> <br> P  0.090000004         0.000000000         0.050195117<br> P  0.909999967         0.000000000         0.949804902<br> P  0.590000033         0.500000000         0.949804902<br> P  0.409999996         0.500000000         0.050195117
<br> <br>K_POINTS {automatic}
<br> <br>  12 12 1 0 0 0
<br> <br>CELL_PARAMETERS {alat}
<br> <br>     1.0000000000000000    0.0000000000000000    0.0000000000000000
<br>     0.0000000000000000    0.7511415530000000    0.0000000000000000
<br>     0.0000000000000000    0.0000000000000000   4.68036529200000000<br><br><br></div>thank you<br></div>Gautam<br><div><div><div><div><div><br clear="all"><div><div><div><div class="gmail_signature"><div dir="ltr">GAUTAM GADDEMANE<div>DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING</div><div>UNIVERSITY OF TEXAS AT DALLAS</div></div></div></div>
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