[Pw_forum] phosphorene monolayer
Gautam Gaddemane
gautamg88 at gmail.com
Thu Oct 5 21:45:03 CEST 2017
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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