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<p>Dear qers</p>
<p><br>
</p>
<p>What is this error "exx fft grid not compatible with the smooth fft grid" related to?<br>
</p>
<p>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.</p>
<p><br>
</p>
<p>Is there a way to fix it?<br>
</p>
<p><br>
</p>
<p>This was my input:</p>
<p><br>
</p>
<p> &control<br>
calculation='scf',<br>
title='hse',<br>
prefix='hse'<br>
wf_collect=.true.<br>
/<br>
&system<br>
input_dft='hse'<br>
ibrav=0<br>
nat=106,<br>
ntyp=4,<br>
tot_charge=0.0,<br>
ecutwfc=90.0,<br>
ecutrho=320<br>
ecutfock=300<br>
vdw_corr='grimme-d2'<br>
london_s6=0.75,<br>
london_rcut=200,<br>
nbnd=280<br>
/<br>
&electrons<br>
electron_maxstep=80,<br>
conv_thr=1.0d-8,<br>
mixing_mode='local-TF',<br>
mixing_beta=0.5,<br>
mixing_ndim=10,<br>
mixing_fixed_ns=0,<br>
diagonalization='david',<br>
/<br>
ATOMIC_SPECIES<br>
Zn 65.39 Zn.pbesol-nc.UPF<br>
C 12.01 C.pbesol-nc.UPF<br>
O 15.999 O.pbesol-nc.UPF<br>
H 1.0 H.pbesol-n-nc.UPF<br>
CELL_PARAMETERS (angstrom)<br>
18.052250310 0.000000010 0.000000007<br>
9.026126205 15.633706759 0.000000007<br>
9.026126205 5.211235994 14.739588368<br>
<br>
ATOMIC_POSITIONS (crystal)</p>
<p>...</p>
<p><br>
Zn 0.206373923 0.206373923 0.380876234</p>
<p><br>
</p>
<p>K_POINTS {gamma}<br>
<br>
</p>
<p>Thanks for helping</p>
<p>Davide<br>
</p>
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