Important Notice: Our web hosting provider recently started charging us for additional visits, which was unexpected. In response, we're seeking donations. Depending on the situation, we may explore different monetization options for our Community and Expert Contributors. It's crucial to provide more returns for their expertise and offer more Expert Validated Answers or AI Validated Answers. Learn more about our hosting issue here.

Can Elk produce a band structure plot with line thickness proportional to the s, p, d or f character of a particular atom?

April 26, 2017band elk line plot proportional structure thickness

0

Posted

Can Elk produce a band structure plot with line thickness proportional to the s, p, d or f character of a particular atom?

1 Answer

0

Posted

Yes, use tasks=21. Band structures are then plotted to files BAND_Sss_Aaaaa.OUT for atom aaaa of species ss, which include the band characters for each l component of that atom in columns 4 onwards. Column 3 contains the sum over l of the characters.