[QE-users] HSE OPTIMIZATION

[Barsha Pal]

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 Cooper
Phd
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