[QE-users] Regarding query about HSE run in Quantum espresso

[Abdesalem Houari]

Dear Dey,
According to your snapshot, the code does not get stuck... it is just running but not yet finished the hybrid functional calculations.You need to give it more time... Note that hybrid functional (HSE, PBE0 ...etc) are computationally very expensive ! 

Sincerely yours

====================================================
Dr. Abdesalem HOUARI
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Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.houari at univ-bejaia.dz & habdslam at yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage
===================================================
 

    On Monday, 19 May 2025 at 03:09:02 pm GMT+1, BINOY CHANDRA DEY via users <users at lists.quantum-espresso.org> wrote:  
 
 Dear QE community,I am currently facing difficulty in running band structure calculations of a double perovskite with periodic boundary conditions using HSE as a functional. It gets stuck every time after the SCF iteration convergence. There is no update on the output tmp directory either. No XML file generated. NO update in the SCF output and .save directory as well. What could be the problem? I have attached herewith the snapshot of the problem and a copy of the reference input file. Please look into those and let me know what could be done. Please check the input very carefully (pseudopotential choice, parameters—what needs to be improved and facilitated in the calculation?). Please kindly help me out.
Snap of the inout file:....&SYSTEMdegauss = 0.002
ecutwfc = 30
ibrav = 0
nat = 40
ntyp = 5
occupations = 'smearing'
input_dft = 'hse'
exx_fraction = 0.25,        ! exact exchange fraction
screening_parameter = 0.106 ! HSE06 standard screening (in bohr^-1)
nqx1 = 1
nqx2 = 1
nqx3 = 1
x_gamma_extrapolation = .true.,
exxdiv_treatment = 'gygi-baldereschi',

/

&ELECTRONS
electron_maxstep = 300
conv_thr = 1e-06
mixing_beta = 0.5
mixing_mode = 'plain'
scf_must_converge = .TRUE.
startingwfc = 'random'
/

ATOMIC_SPECIES
Cs 132.9054 Cs_ONCV_PBE-1.2.upf
Ag 107.868 Ag_ONCV_PBE-1.0.oncvpsp.upf
Cu 63.546 Cu_ONCV_PBE_FR-1.0.upf
Bi 208.9804 Bi_ONCV_PBE-1.2.upf
I 126.9045 I_ONCV_PBE-1.2.upf

K_POINTS crystal
1
0.0000000  0.0000000  0.0000000  2.0000000...
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