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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear
<br>
I run a single point calculation on a pbesol optimised structure using hse<br>
After obtaining the 1st scf convergence, pw crashed during the exchange calculation after 16 cycles giving this error:<br>
<br>
dexx is negative! Check that exxdiv_treatment is appropriate for the system<br>
<br>
I am running at gamma point using nc pseudopotential. This is the setting I've been using (there are 2 Tb atoms this is why such a high cut-off)<br>
<br>
&system<br>
input_dft='hse'<br>
ibrav=0 <br>
nat=84,<br>
ntyp=5,<br>
ecutwfc=170.0,<br>
ecutrho=640<br>
ecutfock=600<br>
vdw_corr='grimme-d2'<br>
occupations='smearing',<br>
smearing='marzari-vanderbilt'<br>
degauss=0.05 <br>
nspin=2<br>
starting_magnetization(1)=0.25,<br>
starting_magnetization(2)=-0.25,<br>
/<br>
<br>
Any idea of why does this happen?<br>
<br>
Many thanks<br>
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