[QE-users] problem with inversion

Tarek Hammad Hammad_Tarek at hotmail.com
Sun Jan 28 12:35:44 CET 2024


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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