Dear Rameswar Bhattacharjee
I don't know if this is the actual source of error, but I strongly
recommend to use norm-conserving pseudopotentials when performing EXX
calculations. You have generally no speed-up with US because ecutrho
is more or less often the same, and in your case you are using
tremendously high (and likely useless) values for ecutwfc and ecutrho.
Moreover, using NC you can finely tune the density basis set used to
build Fock integrals with ecutfock, otherwise stuck to the ecutrho
value. This combination of values is probably responsible for a very
high memory request (the code prints an estimate at the beginning of
the output). For example, *using C and H ONCV pseudopotentials*, you
should be on the reasonably accurate side using
ecutwfc=90.0
ecutfock=135.0~180.0
ecutrho is automatically fixed at ecutwfc*4=360.0 in the case of NC
HTH
Giuseppe
Quoting Rameswar Bhattacharjee <[email protected]>:
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
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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