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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).</div>
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Cubefile created from PWScf calculation</div>
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Contains the selected quantity on a FFT grid</div>
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16 0.000000 0.000000 0.000000</div>
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64 0.164821 0.000000 0.000000</div>
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64 0.000000 0.164821 0.000000</div>
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54 0.000000 0.000000 0.163647</div>
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6 6.000000 10.548518 5.274259 2.900696</div>
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6 6.000000 5.274259 10.548518 5.936252</div>
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8 8.000000 10.548518 5.274259 5.313113</div>
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8 8.000000 5.274259 10.548518 3.523836</div>
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7 7.000000 1.541218 6.815477 1.573785</div>
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7 7.000000 3.733042 1.541218 7.263163</div>
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7 7.000000 9.007301 3.733042 1.573785</div>
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7 7.000000 6.815477 9.007301 7.263163</div>
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1 1.000000 2.739856 8.014115 2.495205</div>
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1 1.000000 2.534404 2.739856 6.341743</div>
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1 1.000000 7.808663 2.534404 2.495205</div>
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1 1.000000 8.014115 7.808663 6.341743</div>
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1 1.000000 1.518020 6.792279 8.483151</div>
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1 1.000000 3.756239 1.518020 0.353797</div>
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1 1.000000 9.030498 3.756239 8.483151</div>
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1 1.000000 6.792279 9.030498 0.353797</div>
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0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00</div>
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0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00</div>
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0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00</div>
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0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Tuesday, June 24, 2025 2:19 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>; ALFONSO GALLO BUENO <gallo@uniovi.es><br>
<b>Subject:</b> Re: [QE-users] Calculation of kinetic energy</font>
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On 6/24/25 14:03, ALFONSO GALLO BUENO wrote:<br>
><br>
> As specified for plot_num=22, in order for the kinetic energy density to<br>
> be calculated I need a meta-GGA and XDM calculation.<br>
<br>
Not "and": you need a meta_GGA .OR. an XDM calculation. In both cases,<br>
the kinetic energy density is computed and used in the self-consistent<br>
calculation<br>
<br>
Paolo<br>
><br>
> However, if I use both a meta-GGA functional (e.g.: scan) together with<br>
> vdw_corr='xdm', it fails with 'not implemented' message.<br>
> If I do not use vdw_corr, just the scan funcional, the calculation<br>
> finishes successfully but pp.x prints an empty (all zeros) kinetic<br>
> energy cube. Tried with other metaGGA and non-metaGGA functional, also<br>
> with empty kinetic output.<br>
><br>
> Attached input files for both the pw.x and pp.x calculations for urea<br>
> crystal.<br>
><br>
> Thanks a lot for your help!<br>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216<br>
<br>
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