[QE-users] misbehaving pp.x for plot_num 3

[Christoph Wolf]

Dear all,

I think pp.x does not follow the rule printed in the manual in the latest
version 6.5. The manual says that if emax is not specified the LDOS will
only be integrated for emin, however in my test it still calculates it for
other energies as well:

&inputpp
  prefix    = "agmgofe",
  outdir    = "./tmp",
 plot_num=3,
 filplot       = "wf.dat"
* emin    = -.8283*
 degauss_ldos = 0.1   ! in eV !
/


output:

     Calling punch_plot, plot_num =   3

     Energy =  -0.82830 eV, broadening =   0.10000eV
     Writing data to file  wf.dat001

     Calling punch_plot, plot_num =   3

     Energy =  -0.72830 eV, broadening =   0.10000eV
     Writing data to file  wf.dat002

     Calling punch_plot, plot_num =   3

     Energy =  -0.62830 eV, broadening =   0.10000eV
     Writing data to file  wf.dat003

     Calling punch_plot, plot_num =   3

     Energy =  -0.52830 eV, broadening =   0.10000eV
     Writing data to file  wf.dat004

     Calling punch_plot, plot_num =   3

     Energy =  -0.42830 eV, broadening =   0.10000eV
     Writing data to file  wf.dat005

     Calling punch_plot, plot_num =   3

     Energy =  -0.32830 eV, broadening =   0.10000eV
     Writing data to file  wf.dat006

     Calling punch_plot, plot_num =   3

     Energy =  -0.22830 eV, broadening =   0.10000eV
     Writing data to file  wf.dat007

...

until it reaches Ef. Seems like emax also defaults to Ef

to avoid this behavior emax has to be set to the same as emin.

Best,
Chris
-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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