[Pw_forum] Phonon calculation of Silicene

[NEELESH GUPTA]

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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