[Pw_forum] error in average.x calculation

[Tram Bui]

Dear QE users,

    I'm trying to run the average.x calculation for my bulk SiC system. I
got the calculations to work by re-running the WorkFct-examples. However,
when I apply the same procedure to my bulk SiC system, I got the error of
"nfile is wrong". Even though I ran everything with the same QE version
(4.3.2).Would you please take a look at what I have here and help me fix
the issue? I have a zincblend cubic structure of 64 atoms and
celldm(1)=16.56 Bohr, and FFT grid (81 81 81).
 Here is my bulkpp.in file:
           &inputpp
              prefix='bulk'
              outdir='./bulk',
              filplot='potential'
              plot_num=11
           /
           &plot
              iflag=3,
              output_format=3
           /
Here is the very top of my "potential" file:

      81      81      81      81      81      81      64       2
     0       16.56000000      0.00000000      0.00000000
0.00000000      0.00000000      0.00000000
   1.00000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   1.00000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   1.00000000000000
     1667.1403767900        8.0000000000       30.0000000000    11
   1   Si    4.00
   2   C     4.00
   1       0.000000000    0.000000000    0.000000000    1
   2       0.500000000    0.000000000    0.000000000    1
   3       0.000000000    0.500000000    0.000000000    1
   4       0.000000000    0.000000000    0.500000000    1
   5       0.500000000    0.500000000    0.000000000    1
   6       0.500000000    0.000000000    0.500000000    1
   7       0.000000000    0.500000000    0.500000000    1
And here is my average.in file:
          1
          potential
          1.D0
          81
          3
          16.56

And I keep getting the error of "nfile is wrong". Please help me out! If
you need additional information. Please let me know


Best regards,

Tram Bui

-- 
Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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