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.
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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
24*24k and 8q
Description: Binary data
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