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 <[email protected]> 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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