[QE-users] Calculation of kinetic energy

[ALFONSO GALLO BUENO]

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 <paolo.giannozzi at uniud.it>
Sent: Tuesday, June 24, 2025 2:19 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>; ALFONSO GALLO BUENO <gallo at uniovi.es>
Subject: Re: [QE-users] Calculation of kinetic energy

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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

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