[Pw_forum] exx fft grid not compatible with the smooth fft grid

[Tiana Davide]

Dear qers


What is this error  "exx fft grid not compatible with the smooth fft grid" related to?

After having checked the code I tried to "cheat", using instead of gamma 1 1 1 but the calculation simply doesn't run (it doesn't not finish the 1st EXX after 12h, maybe it enters in an infinite loop?), the same also happens if I use neither ecutrho nor ecutfock.


Is there a way to fix it?


This was my input:


 &control
    calculation='scf',
    title='hse',
    prefix='hse'
    wf_collect=.true.
 /
 &system
   input_dft='hse'
   ibrav=0
   nat=106,
   ntyp=4,
   tot_charge=0.0,
   ecutwfc=90.0,
   ecutrho=320
   ecutfock=300
   vdw_corr='grimme-d2'
   london_s6=0.75,
   london_rcut=200,
   nbnd=280
 /
 &electrons
   electron_maxstep=80,
   conv_thr=1.0d-8,
   mixing_mode='local-TF',
   mixing_beta=0.5,
   mixing_ndim=10,
   mixing_fixed_ns=0,
   diagonalization='david',
 /
ATOMIC_SPECIES
Zn  65.39 Zn.pbesol-nc.UPF
C 12.01  C.pbesol-nc.UPF
O 15.999 O.pbesol-nc.UPF
H  1.0   H.pbesol-n-nc.UPF
CELL_PARAMETERS (angstrom)
  18.052250310   0.000000010   0.000000007
   9.026126205  15.633706759   0.000000007
   9.026126205   5.211235994  14.739588368

ATOMIC_POSITIONS (crystal)

...

Zn       0.206373923   0.206373923   0.380876234


K_POINTS {gamma}


Thanks for helping

Davide
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