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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
