[Pw_forum] phosphorene monolayer

[Gautam Gaddemane]

And I tried with PBE as well not significant difference.

GAUTAM GADDEMANE
DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING
UNIVERSITY OF TEXAS AT DALLAS

On Thu, Oct 5, 2017 at 4:09 PM, Gautam Gaddemane <gautamg88 at gmail.com>
wrote:

> thank you Dario. When I use VASP I get the exact same result as mentioned
> in the reference you have atatched but with quantum espresso I get
> significantly different result especially the band gap.
> If you can have a look at the relax input file I have attached in the
> email and let met know if I should add anything else ?
>
>
>
> &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
>
> On Thu, Oct 5, 2017 at 3:54 PM, dario rocca <roccad at gmail.com> wrote:
>
>> 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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