[QE-users] vc-relax with Hybrid functionals

[MARIA CATERINA CEVALLOS BRENES]

Is it possible to use B3LYP or PBE0 with vc-relax? 

I'm getting the following error when trying to use PBE0: 

Error in routine vcut_get (10):
q vector out of the grid 

And my input file is the following: 

control
calculation = 'vc-relax',
prefix = 'pa',
verbosity = 'high',
pseudo_dir = '/home/ccevallos/pslibrary.1.0.0/pbesol/PSEUDOPOTENTIALS',
outdir = './tmp7',
wf_collect=.true.
/ 

&SYSTEM
ibrav = 0,
nat=4,
ntyp=2,
ecutwfc=200.00,
ecutrho=2000.00,
occupations = 'fixed',
input_DFT='PBE0',
nbnd= 10,
nqx1=1,
nqx2=1,
nqx3=10,
exxdiv_treatment='vcut_ws',
ecutvcut=0.7,
x_gamma_extrapolation=.false.
/ 

ATOMIC_SPECIES
C 12.011 C.pbesol-nc.UPF
H 1.00784 H.pbesol-n-nc.UPF 

CELL_PARAMETERS {angstrom}
10.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 10.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 2.47 

ATOMIC_POSITIONS {angstrom}
C 0.00000 0.00000 0.00000
C 0.61930 0.00000 1.17700
H -1.09000 0.00000 0.00000
H 1.70930 0.00000 1.17700 

K_POINTS automatic
1 1 20 1 1 1 

  
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