Hey,
Is it possible to actually examine the hybrid functionals within espresso at
elevated electronic temperatures? I've applied fermi-dirac broadening, and the
relevant temperature I want (25,000 K converted to Ry), however again I'm
getting a very strange behaviour when trying cut off energy convergence. My
input file looks like this,
"
&control
prefix='silicon',
pseudo_dir = '/pseudo',
outdir='./tmp'
tprnfor = .true.
tstress = .true.
/
&system
ibrav = 2, celldm(1) =10.28, nat= 2, ntyp= 1,
ecutwfc = $ecut, input_dft='hse',
occupations='smearing',
degauss=0.16, smearing='fd',
nbnd=60,
/
&electrons
scf_must_converge= .true.
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Si 0.0 0.0 0.0
Si 0.25 0.25 0.25
K_POINTS gamma
",
And with this input file, I get this for my ecut convergence,
ecut (Ry) scf energy (Ry)
90
-15.34190655
100
-15.34178713
110
-15.34164285
120
-15.34162170
130
-15.34160172
140
-15.34158429
150
-15.34156927
200
-15.34155105
210
-15.34154339
220
-15.34153645
230
-15.34153007
It's just not making sense to me, maybe I need to go and use CASTEP / VASP
instead. Any help is much appreciated
Galvin K,
Physics Department,
University College London
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