[Pw_forum] Hybridfunctionals in QE 5.1

[Florian Lazarevic]

Dear all,

recently I have installed the latest version of QE (Quantum ESPRESSO 5.10).
I tried to set a hybridfunctional calculation (pbe0). I have used a mixture of NC-PP and US-PP. At the beginning the calculation seems to run properly. However, after/during the first few EXX-steps the run seems to stuck. But it did not crash (no error messages). It just keeps on running without writing output anymore. You can find the input-file below.

Is this problem related to the PP-Mixing? Without using US-PP (Ta.pbe-nsp-van.upf ) I dont observe such issues.
In adition each done EXX-steps take very long time compaired to the none mixing case (> 400000s).

Best regards
Florian

PS: Unfortunatly one of my favorite features - restart from hard crashes - is no longer supported. Are there plans to change this feature back.

##input-file##
&control
calculation = 'scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
pseudo_dir = './pseudo',
outdir='./scratch'
prefix='HfO2_R',
/
&system
celldm(1) = 19.5260000
ibrav= 0,
nat= 96,
ntyp= 3,
nbnd=400,
nosym=.TRUE.
ecutwfc =40.0,
occupations='smearing',
smearing='gaussian',
degauss=0.01
nspin=2, tot_magnetization=1,
input_dft='pbe0', nqx1 = 1, nqx1 = 1, nqx3 = 1,
exxdiv_treatment='gygi-baldereschi'
ecutvcut=0.7
x_gamma_extrapolation = .TRUE.
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 5.0d-6
/
ATOMIC_SPECIES
Hf 178.49 hf_semi_NC_ebn_3.upf
O 15.999 o_pbe.upf
Ta 180.95 Ta.pbe-nsp-van.upf

CELL_PARAMETERS
...