[QE-users] Problem with PBE0 calculation

[Rameswar Bhattacharjee]

Hi Everyone,
I am trying to get a band structure using a hybrid functional. As suggested
previously in this forum I choose PBE0 functional with pbe-ultrasoft
pseudopotential. The calculation starts fine and scf iteration converges
smoothly. But the job is stuck and does not complete with the last line "ACE
projected onto    60 (nbndproj) and applied to    60 (nbnd) bands". I am
not sure what mistake I am making here or if it is just a memory issue as
no error message is printing. Any suggestion would be highly appreciated. I
am providing last few lines of the output and my input str for reference.
Thank you.

Last few lines of the scf output
-------------------------------

    highest occupied, lowest unoccupied level (ev):    -3.5627   -3.2294


!    total energy              =    -312.15802972 Ry

     estimated scf accuracy    <          3.2E-09 Ry


     convergence has been achieved in  12 iterations


     Using ACE for calculation of exact exchange


     EXX grid:  4188907 G-vectors     FFT dimensions: ( 100, 288, 288)

     ACE projected onto    60 (nbndproj) and applied to    60 (nbnd) bands
----------------------------------

Input str
------------------------------

&control

    restart_mode='from_scratch'

    calculation='scf'

    prefix='Test',

    pseudo_dir = '/home/QE-PP',

    outdir='./scratch'

/

&system

  ibrav = 0,

   tot_charge=0,

  nat=36,

  ntyp=2,

  ecutwfc = 140,

  ecutrho = 1400.0,

  input_dft='pbe0'

  vdw_corr='grimme-d2',

  nbnd = 60

/

&electrons

electron_maxstep = 1000

mixing_beta=0.7

diagonalization='david'

diago_david_ndim = 2

conv_thr=1.0d-8

/

&ions

/

&CELL

cell_dynamics='bfgs',

 press = 0.0

cell_dofree = 'x',

/

ATOMIC_SPECIES

H   1.008     H.pbe-rrkjus_psl.1.0.0.UPF

C   12.0107   C.pbe-n-rrkjus_psl.1.0.0.UPF


ATOMIC_POSITIONS {angstrom}


K_POINTS automatic

12 1 1 0 0 0


CELL_PARAMETERS {angstrom}

   6.933462797   0.000000000   0.000000000

   0.000000000  20.000000000   0.000000000

   0.000000000   0.000000000  20.000000000

----------------


Rameswar Bhattacharjee

Georgetown University
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