[QE-users] Calculation of kinetic energy

[Paolo Giannozzi]

On 6/24/25 14:03, ALFONSO GALLO BUENO wrote:
 >
> As specified for plot_num=22, in order for the kinetic energy density to 
> be calculated I need a meta-GGA and XDM calculation.

Not "and": you need a meta_GGA .OR. an XDM calculation. In both cases, 
the kinetic energy density is computed and used in the self-consistent 
calculation

Paolo
> 
> However, if I use both a meta-GGA functional (e.g.: scan) together with 
> vdw_corr='xdm', it fails with 'not implemented' message.
> If I do not use vdw_corr, just the scan funcional, the calculation 
> finishes successfully but pp.x prints an empty (all zeros) kinetic 
> energy cube. Tried with other metaGGA and non-metaGGA functional, also 
> with empty kinetic output.
> 
> Attached input files for both the pw.x and pp.x calculations for urea 
> crystal.
> 
> Thanks a lot for your help!

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216