[Pw_forum] PP.X error in calculating HOMO level

Rui Li moonfine at mail.sdu.edu.cn
Tue Mar 5 11:52:23 CET 2013


Dear all:
I am trying to calculate HOMO level. I first did relaxed calculation  and then nscf calculation.
When I use pp.x to calculate the HOMO level,  I got an error message:
     Error in routine local_dos (1):
     not available


below is my input file:
&inputpp
    prefix  = 'tt'
    outdir = '/home/pwscf/0225/'
    filplot = 'homo'
    plot_num= 7
    kpoint= 1
    kband = 60
    lsign = .true.
 /
 &plot
    nfile = 1
    filepp(1) = 'homo'
    weight(1) = 1.0
    iflag = 3
    output_format = 6
    fileout = 'tt.homo.cube'
 /

I need your help,  thanks in advance!

Best Regards
Rui
 
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