Sent: Tuesday, June 24, 2025 3:01 PM
To: Paolo Giannozzi ; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Calculation of kinetic energy
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 (att
Dear all,
I am using QE - 7.2 compiled with libxc to calculate the kinetic energy through
the pp.x code and plot_num=22.
Before this calculation I perform a SCF calculation with norm-conserving PPs.
As specified for plot_num=22, in order for the kinetic energy density to be
calculated I need a me
0.0E+00
0.0E+00 0.0E+00 0.0E+00 0.0E+00 0.0E+00 0.0E+00
From: Paolo Giannozzi
Sent: Tuesday, June 24, 2025 2:19 PM
To: Quantum ESPRESSO users Forum ; ALFONSO
GALLO BUENO
Subject: Re: [QE-users] Calculation of kinetic energy
[You
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
