Hello
For pw you have to look in PW/src/setup.f90 around line 330, just set
1.3 instead of 1.2.
Pietro
On 03/11/2019 09:35 PM, Aleksandra Oranskaia wrote:
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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