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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