Dear QE users and team
I am performing band structure calculations on SiO2 compound using
QE+thermo_pw code.
The calculations are stopper with error message " Error in routine
find_projection_type (1):
problem with inversion".
I used the following input files:
&INPUT_THERMO
what='scf_bands',
emax_input=10.5792,
nbnd_bands=20,
/
--------------------------------------
and
&control
calculation = 'scf',
prefix = 'sio2',
pseudo_dir = '/home/tarek/software/q-e-qe-6.6/pseudo',
! verbosity = 'law',
/
&system
ibrav = 6,
a = 4.17970,
c = 2.66691e+00
nat = 6,
ntyp = 2,
ecutwfc=100,
ecutrho=400,
! nbnd=20
! input_dft='pbe',
! occupations='smearing',
! smearing='mv',
! degauss=0.005e0,
/
&electrons
conv_thr=1e-08,
mixing_beta=0.7e0,
/
ATOMIC_SPECIES
O 15.999400 O.pbe-kjpaw.UPF
Si 28.085500 Si.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS (alat)
Si 0.000000 0.000000 0.000000
Si 0.500000 0.500000 0.319030
O 0.306137 0.306137 0.000000
O 0.693863 0.693863 0.000000
O 0.193863 0.806137 0.319030
O 0.806137 0.193863 0.319030
K_POINTS (automatic)
2 2 5 0 0 0
--------------------------------------------------------------------------------
Would you please help me to recover the problem??
Thanks a lot in advance.
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