[QE-users] Plot wave function and spin density

[Ho Viet Thang - Khoa Hoa]

Dear users,

I went through to the manual of QE for pp.x to understand how to plot wave function (plot_num=7) and spin density (plot_num=6).

  1.
How can we distinguish the kpoint and kband of spin up and spin down with spin polarization calculation using plot_num = 7 in NAMELIST &INPUTPP?
  2.
 I tried to plot spin-density using plot_num = 6, and when I opened the xsf file, I found a strange plot with a round pillar on iron, while it should be one of d orbital.

Here is my input:

 &INPUTPP
prefix = 'fe'
outdir = './tmp'
filplot = 'spindens'
    plot_num = 6
/

 &PLOT
    nfile = 1
    filepp(1) = 'spindens'
    weight(1) =1,
    iflag = 3
    output_format = 5
    fileout = 'spindens.xsf'
 /

Thank you very much in advance

Best regards,
--------------------------------------
Ho
The University of Danang, Vietnam


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