Dear Quantum Espresso users,
I'm trying to find the optical properties using the epsilon.x.I calculated them
with LDA approximation and I want to correct them with HSE functional . My
input is as follows :&inputpp
outdir='/home/ipcms/said/scratch/',
prefix='25rsh',
calculation='eps',
/
&energy_grid
smeartype=’gauss’,
intersmear=0.136d0,
intrasmear=0.0d0,
wmax=30.0d0,
wmin=0.0d0,
nw=500,
shift=0.0d0,
when i change the parameters in the list energy grid, sometimes it displays the
error : " Error in routine epsilon (1): reading namelist ENERGY GRID
espresso"or it runs in an open loop.
Why such a problem occurs?
Any help would be appreciated.Best regards,Said AsmaFaculty of sciences
MonastirTunisia
***********************************************Said Asma, PhD. LMCN,Faculté des
sciences de Monastir,
Avenue de l'environnement 5019-Monastir,TunisieE-mail
:[email protected]***********************************************
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