[QE-users] HSE OPTIMIZATION

[Taswar Iqbal]

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.pal at 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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