[Pw_forum] HSE Elevated Electronic Temperatures

[Khara, Galvin]

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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