Dear Quantum espresso users
I am getting this error in hse calculations
"ask # 1
from read_namelists : error # 1
bad line in namelist &system: " x_gamma_interpolation = .true."
(error could be in the previous line)"
My input file is:
&CONTROL
calculation = 'scf'
etot_conv_thr = 8.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 7.2000000000d+02
ecutwfc = 9.0000000000d+01
ibrav = 0
nat = 40
ntyp = 3
nspin = 2
nbnd = 140
input_dft = 'hse'
nqx1 = 1, nqx2 = 1, nqx3 = 1
x_gamma_interpolation = .true.
exxdiv_treatment = 'gygi-baldereschi'
nosym = .true., noinv = .true
starting_magnetization(1) = 1.0000000000d-01
starting_magnetization(2) = 1.0000000000d-01
starting_magnetization(3) = 1.0000000000d-01
/
&ELECTRONS
conv_thr = 1.0000000000d-05
mixing_beta = 4.0000000000d-01
diagonalization = 'cg'
/
K_POINTS automatic
3 3 3 0 0 0
ATOMIC_SPECIES
Sn 118.71000 sn_pbesol_v1.4.uspp.F.UPF
Cs 132.90545 cs_pbesol_v1.uspp.F.UPF
I 126.90447 I.pbesol-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS {angstrom}
Sn 6.142741 6.142741 6.142741
Sn 0.000000 6.142741 0.000000
Sn 6.142741 0.000000 0.000000
Sn 0.000000 0.000000 6.142741
Cs 0.000000 0.000000 0.000000
Cs 6.142741 0.000000 6.142741
Cs 0.000000 6.142741 6.142741
Cs 6.142741 6.142741 0.000000
I 11.598723 5.698252 2.949007
I 0.686758 6.587229 9.336474
I 6.829499 6.587229 9.091747
I 5.455982 5.698252 3.193734
I 0.686758 11.840992 3.193734
I 11.598723 0.444489 9.091747
I 5.455982 0.444489 9.336474
I 6.829499 11.840992 2.949007
I 2.949007 11.598723 5.698252
I 9.336474 0.686758 6.587229
I 9.091747 6.829499 6.587229
I 3.193734 5.455982 5.698252
I 3.193734 0.686758 11.840992
I 9.091747 11.598723 0.444489
I 9.336474 5.455982 0.444489
I 2.949007 6.829499 11.840992
I 5.698252 2.949007 11.598723
I 6.587229 9.336474 0.686758
I 6.587229 9.091747 6.829499
I 5.698252 3.193734 5.455982
I 11.840992 3.193734 0.686758
I 0.444489 9.091747 11.598723
I 0.444489 9.336474 5.455982
I 11.840992 2.949007 6.829499
I 2.984021 2.984021 2.984021
I 9.301461 9.301461 9.301461
I 3.158720 9.301461 9.126761
I 9.126761 2.984021 3.158720
I 9.301461 9.126761 3.158720
I 2.984021 3.158720 9.126761
I 9.126761 3.158720 9.301461
I 3.158720 9.126761 2.984021
CELL_PARAMETERS angstrom
12.285500000 0.0000000000 0.0000000000
0.0000000000 12.285500000 0.0000000000
0.000000000 0.0000000000 12.285500000
EOF
Regards
Priyanka
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