[QE-users] default nbnd

[Aleksandra Oranskaia]

Hello dear users and developers of QE,

Could please someone advice which lines to change in the source code for nbnd to add by default not 20%, but 30% empty bands?

I need it for using QE for the evolutionary crystallography algorithm which depends on generating and optimizing large set of structures (of different composition), and particularly my systems are metallic or narrow band gap semiconductors that for good convergence need ~ 30% empty states.


Thanks in advance,

Best,
Alex.
___
Aleksandra Oranskaia (M.Sc.)
ChemS PhD student, KAUST
Phone: +966 50 1335254







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