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 meta-GGA and XDM calculation.
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!
3_pw.inp
Description: 3_pw.inp
4-22_pp.inp
Description: 4-22_pp.inp
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