TURBOMOLE Users Forum

TURBOMOLE Modules => Riper => Topic started by: crissetubal on February 09, 2017, 11:31:28 AM

Title: density of states with RIPER
Post by: crissetubal on February 09, 2017, 11:31:28 AM

Dear Sir/Madam,
I'd like to know how to obtain the density of states for a periodic system using the riper module.
Best regards

Title: Re: density of states with RIPER
Post by: turbomaster on February 10, 2017, 12:42:53 AM

Calculating DOS is not yet possible with the 7.1 version of riper. It will be included in the next release that will appear summer this year. At present you can only plot the band structure along lines in k space. However, you can perform a gamma-point single point calculation for a supercell and use orbital energies to have DOS-like plots.