[Pw_forum] Phonon calculation of Silicene

[NEELESH GUPTA]

I forgot to mention about buckling of the structure. This is a low buckled
structure of buckling 0.44 A.





Thanks andregards
Neelesh Gupta
Research Scholar,ECE
IIIT Allahabad, India

On Wed, Jan 24, 2018 at 12:35 PM, NEELESH GUPTA <rse2017003 at iiita.ac.in>
wrote:

> Dear All ,
>
> I'm trying to calculate phonon dispersion of *Silicne* using using ph.x
> on *QE v 6.0*.
> This structure is relaxed by 4*4*1 k-points. scf and q-point are taken
> as---->
>
> For Fig1 24*24 k-ponits  and 8*8*1 Q-mesh,Si.pbe-n-van.UPF and
> ecutwfc=35.0d0
> For Fig1 32*32 k-ponits  and 8*8*1 Q-mesh,Si.pbe-n-van.UPF and
> ecutwfc=35.0d0.
>
> :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
>
> Other details to see....
>
> *1. *In relax calculation
>
>
> etot_conv_thr= 1d-5,
> forc_conv_thr= 1d-4,
>
> smearing='fermi-dirac',
> degauss=0.002000d0,
>
> ATOMIC_POSITIONS {alat}
>   Si   0.2500000000d0  -0.1443375673d0   2.5206185567d0
>   Si   0.7500000000d0   0.1443375673d0   2.6340206186d0
>
>
> *2. *phonon
>
> tr2_ph=1.0d-16,
> alpha_mix=0.7,
>
> :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
>
> The results of phonon dispersion is not correct. I am unable to find the
> the correct....
>
>
>
>
> *Thanks in advance!*
>
>
>
>
> Warm regards
>
> Neelesh Gupta
> Research Scholar,ECE
>
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