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 -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.
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