Thanks Paolo, I see. But anyways when I run the SCF with xdm and after that I
run pp.x to print the kinetic energy, the .cube file is empty (attached).
Cubefile created from PWScf calculation
Contains the selected quantity on a FFT grid
16 0.000000 0.000000 0.000000
64 0.164821 0.000000 0.000000
64 0.000000 0.164821 0.000000
54 0.000000 0.000000 0.163647
6 6.000000 10.548518 5.274259 2.900696
6 6.000000 5.274259 10.548518 5.936252
8 8.000000 10.548518 5.274259 5.313113
8 8.000000 5.274259 10.548518 3.523836
7 7.000000 1.541218 6.815477 1.573785
7 7.000000 3.733042 1.541218 7.263163
7 7.000000 9.007301 3.733042 1.573785
7 7.000000 6.815477 9.007301 7.263163
1 1.000000 2.739856 8.014115 2.495205
1 1.000000 2.534404 2.739856 6.341743
1 1.000000 7.808663 2.534404 2.495205
1 1.000000 8.014115 7.808663 6.341743
1 1.000000 1.518020 6.792279 8.483151
1 1.000000 3.756239 1.518020 0.353797
1 1.000000 9.030498 3.756239 8.483151
1 1.000000 6.792279 9.030498 0.353797
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
________________________________
From: Paolo Giannozzi <[email protected]>
Sent: Tuesday, June 24, 2025 2:19 PM
To: Quantum ESPRESSO users Forum <[email protected]>; ALFONSO
GALLO BUENO <[email protected]>
Subject: Re: [QE-users] Calculation of kinetic energy
[You don't often get email from [email protected]. Learn why this is
important at https://aka.ms/LearnAboutSenderIdentification ]
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
