[Pw_forum] phosphorene monolayer

[dario rocca]

Dear Gautam,
The values you get are not completely impossible.
Try with PBE, since there are for sure a couple of calculations in the
literature to compare with.
For example
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.085402
Best,
Dario

On Thu, Oct 5, 2017 at 10:31 PM, Gautam Gaddemane <gautamg88 at gmail.com>
wrote:

> 4.45 A and 3.26 A and a band gap of 0.67eV.
>
> GAUTAM GADDEMANE
> DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING
> UNIVERSITY OF TEXAS AT DALLAS
>
> On Thu, Oct 5, 2017 at 3:28 PM, Matthieu Fortin-Deschênes <
> matthieu.fortin-deschenes at polymtl.ca> wrote:
>
>> 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
>>
>>
>>
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