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
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
