[Pw_forum] Hybridfunctionals in QE 5.1

[Giuseppe Mattioli]

Dear Florian
Let us say first that the EXX-US and EXX-PAW implementations are still  
at a very experimental stage. In my experience the calculations are  
always longer than the corresponding EXX-NC ones performed with higher  
ecutwfc, and they also often fail. However, you can largely improve  
the speed of your EXX-NC calculation by using the adaptive threshold  
(in &electrons) and, if your system is not a metal, the ecutfock  
cutoff (you can very safely optimize the geometry at ecutfock=ecutwfc  
and perform a final scf at ecutfock=2×ecutwfc).
HTH
Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy

Florian Lazarevic <lazarevic at matcalc.de> ha scritto:

> 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
> ...
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    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
    v. Salaria Km 29,300 - C.P. 10
    I 00015 - Monterotondo Stazione (RM)
    Tel + 39 06 90672836 - Fax +39 06 90672316
    E-mail: <giuseppe.mattioli at ism.cnr.it>