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<p>Hey,<br>
</p>
<p><br>
</p>
<p>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,<br>
</p>
<p><br>
</p>
<p>"<br>
</p>
<div> &control</div>
<div> prefix='silicon',</div>
<div> pseudo_dir = '/pseudo',</div>
<div> outdir='./tmp'</div>
<div> tprnfor = .true.</div>
<div> tstress = .true.</div>
<div> /</div>
<div> &system</div>
<div> ibrav = 2, celldm(1) =10.28, nat= 2, ntyp= 1,</div>
<div> ecutwfc = $ecut, input_dft='hse',</div>
<div> occupations='smearing',</div>
<div> degauss=0.16, smearing='fd',</div>
<div> nbnd=60,</div>
<div>/</div>
<div> &electrons</div>
<div> scf_must_converge= .true.</div>
<div> conv_thr = 1.0e-8</div>
<div> mixing_beta = 0.7</div>
<div> /</div>
<div>ATOMIC_SPECIES</div>
<div> Si 28.0855 Si.pbe-mt_fhi.UPF</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS crystal</div>
<div> Si 0.0 0.0 0.0</div>
<div> Si 0.25 0.25 0.25</div>
<div>K_POINTS gamma<br>
</div>
<p>",<br>
</p>
<p><br>
</p>
<p>And with this input file, I get this for my ecut convergence,<br>
</p>
<p><br>
</p>
<p>ecut (Ry) scf energy (Ry)<br>
</p>
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<p>It's just not making sense to me, maybe I need to go and use CASTEP / VASP instead. Any help is much appreciated<br>
</p>
<p><br>
</p>
<p><br>
</p>
<p>Galvin K,<br>
</p>
<p>Physics Department,<br>
</p>
<p>University College London<br>
</p>
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