Dear QE users,<br> <br> 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).<br>
<span style="color:rgb(204,0,0)"> Here is my <a href="http://bulkpp.in">bulkpp.in</a> file</span>:<br> &inputpp<br> prefix='bulk'<br> outdir='./bulk',<br> filplot='potential'<br>
plot_num=11<br> /<br> &plot<br> iflag=3,<br> output_format=3<br> /<br><span style="color:rgb(204,0,0)">Here is the very top of my "potential" file:</span><br>
<br> 81 81 81 81 81 81 64 2<br> 0 16.56000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000<br> 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000<br>
0.000000000000000E+000 1.00000000000000 0.000000000000000E+000<br> 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000<br> 1667.1403767900 8.0000000000 30.0000000000 11<br> 1 Si 4.00<br>
2 C 4.00<br> 1 0.000000000 0.000000000 0.000000000 1<br> 2 0.500000000 0.000000000 0.000000000 1<br> 3 0.000000000 0.500000000 0.000000000 1<br> 4 0.000000000 0.000000000 0.500000000 1<br>
5 0.500000000 0.500000000 0.000000000 1<br> 6 0.500000000 0.000000000 0.500000000 1<br> 7 0.000000000 0.500000000 0.500000000 1<br>And here is my <a href="http://average.in">average.in</a> file:<br>
1<br>
potential<br>
1.D0<br> 81<br>
3<br>
16.56<br><br>
And I keep getting the error of "nfile is wrong". Please help me out! If you need additional information. Please let me know<br><br><br>Best regards,<br> <br>Tram Bui<br clear="all"><br>-- <br>Tram Bui<br><br>M.S. Materials Science & Engineering<br>
<a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br><br>