Dear I run a single point calculation on a pbesol optimised structure using hse After obtaining the 1st scf convergence, pw crashed during the exchange calculation after 16 cycles giving this error:
dexx is negative! Check that exxdiv_treatment is appropriate for the system 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) &system input_dft='hse' ibrav=0 nat=84, ntyp=5, ecutwfc=170.0, ecutrho=640 ecutfock=600 vdw_corr='grimme-d2' occupations='smearing', smearing='marzari-vanderbilt' degauss=0.05 nspin=2 starting_magnetization(1)=0.25, starting_magnetization(2)=-0.25, / Any idea of why does this happen? Many thanks
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
