[QE-users] Number of wfc.dat files different from the number of k-points

[Léo Gaspard]

Dear QE users,

  I am running a SCF calculation on La2CuO4 using a 8x8x8 Monkhorst-Pack 
grid and using the spacegroup keyword to use the full symmetry. The 
program runs correctly and the SCF output file says that it generated 59 
k-points. But if I look at the La2CuO4.save directory, there are 105 
different wfcN.dat files.

My understanding was that there was one wfcN.dat file per k-point, so I 
don't understand the reason there are more than 59 in this case.

I am using QE-6.8.

My input :

--------------------------------------------------------------------------

&CONTROL
     calculation='scf',
     restart_mode='from_scratch',
     verbosity='high',

     title='La2CuO4',
     outdir='.',
     pseudo_dir='.',
     prefix='La2CuO4',
     etot_conv_thr=1.0D-10,
/
&SYSTEM
     A=3.813804
     B=3.813804,
     C=13.22490200,
     space_group=139,

     ecutwfc=90,
     ecutrho=400,

     nat=4,
     ntyp=3,

     occupations='smearing',
     smearing='mv',
     degauss=0.02
/
&ELECTRONS
     electron_maxstep=100,
     conv_thr=1d-9,
     startingwfc="atomic",
/
ATOMIC_SPECIES
La  138.90547 La.upf
Cu   63.546   Cu.upf
O    15.999  O.upf

ATOMIC_POSITIONS crystal_sg
La  0.0000000000 0.0000000000 0.3608930000
Cu  0.0000000000 0.0000000000 0.0000000000
O   0.0000000000 0.0000000000 0.1862260000
O   0.0000000000 0.5000000000 0.0000000000

K_POINTS automatic
  8 8 8 0 0 0
--------------------------------------------------------------------------


Best regards,

Léo Gapard

Université Toulouse III - Paul Sabatier