Hello Ashley cooper. Based on my limited knowledge I can tell you that, HSE06
is not at all for vc-relax calculations. You should relax your system with some
GGA functional like PBE or PBEsol. Once you have relaxed structure then you run
scf calculation while using hybrid dft. It will still take long time.
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On Monday, August 25, 2025, 5:11 PM, Barsha Pal <barsha....@aus.ac.in> wrote:
I am trying to optimize an hexagonal unit cell with HSE06 functional. But the
optimization is running for 12 days and still stuck at bfgs step 2, with scf
step count 34, the optimization taking a long time. The input specifications
are:
&CONTROL
calculation = "vc-relax"
restart_mode = "from_scratch"
forc_conv_thr = 1.00000e-04
etot_conv_thr = 1.00000e-05
outdir = "/"
prefix = "hse_opt"
pseudo_dir = "/"
verbosity = "high"
/
&SYSTEM
celldm(1) = 15.36942147
degauss = 1.00000e-02
ecutrho = 560
ecutwfc = 140
ibrav = 0
nat = 12
ntyp = 3
occupations = "smearing"
smearing = "gaussian"
input_dft = "hse"
exx_fraction = 0.25
screening_parameter = 0.106
exxdiv_treatment = "gygi-baldereschi"
x_gamma_extrapolation = .true.
nqx1 = 2,
nqx2 = 2,
nqx3 = 1,
assume_isolated = "2D"
/
&ELECTRONS
conv_thr = 1.00000e-08
electron_maxstep = 300
mixing_beta = 7.00000e-01
diagonalization ='david'
mixing_mode = 'plain'
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
cell_dofree = "2Dxy"
cell_dynamics = "bfgs"
press = 0.00000e+00
press_conv_thr = 0.5
/
K_POINTS {automatic}
12 12 1 0 0 0
ATOMIC_SPECIES
A 1 A.pbe-mt_fhi.UPF
B 1 B.pbe-mt_fhi.UPF
C 1 C.pbe-mt_fhi.UPF
Previously I tried to run with q points 3 3 1 and the optimization was running
at bfgs step 2 for 1 month,
How can I use the functional and reduce the computational time? Please let me
know.
Ashley
CooperPhd_______________________________________________________________________________
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_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
