<div dir="ltr"><div>You can easily verify what is wrong by looking at what happens at line 97 of bands_FS.f90. Note that since v.5.3:<br><br> * Old Fermi Surface plotting tools kvecs_FS.f, bands_FS.f90, in PW/tools/,<br> replaced by new code PP/src/fermisurface.f90<br><br></div>P.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Apr 26, 2016 at 10:22 AM, oyxf328 <span dir="ltr"><<a href="mailto:oyxf328@126.com" target="_blank">oyxf328@126.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div><div><div><div><div><div><div><div><div><div><pre style="color:rgb(0,0,0);font-family:courier,'courier new',monospace;font-size:14px;line-height:19.6px;margin-top:0px;margin-bottom:0px"><b>Dear all
</b><span style="line-height:19.6px"><b>During the fermi surface plot of the PP/example02, in the last step of bands_FS.x , I found a </b></span></pre><pre style="color:rgb(0,0,0);font-family:courier,'courier new',monospace;font-size:14px;line-height:19.6px;margin-top:0px;margin-bottom:0px"><b>problem as follows, could you give some hints ?</b></pre><h2 style="color:rgb(67,67,67);font-family:Tahoma,Arial,宋体,'Malgun Gothic';font-size:1.16em;line-height:24px;margin:0px;padding:0px;border:0px;outline:0px;background-color:rgb(242,242,242)"> There are no errors in the previous three steps. </h2><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> <b> First, I </b>do a scf calculation using the pw.x <<a href="http://ni.scf_SP.in" target="_blank">ni.scf_SP.in</a>> ni.scf_SP.out, the input file <a href="http://ni.scf_SP.in" target="_blank">ni.scf_SP.in</a> is as follows:</div><div><div>&control</div><div> calculation='scf'</div><div> restart_mode='from_scratch',</div><div> prefix='ni',</div><div> pseudo_dir = '/data2/ouyang/software/espresso-5.1/espresso-5.1/pseudo/'</div><div> outdir= './tempdir/'</div><div> /</div><div> &system</div><div> ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,</div><div> ecutwfc = 24.0, ecutrho = 288.0,</div><div> occupations='smearing',</div><div> smearing='methfessel-paxton',</div><div> degauss=0.02</div><div> nspin=2,</div><div> starting_magnetization(1)=0.8</div><div> /</div><div> &electrons</div><div> conv_thr = 1.0e-10</div><div> mixing_beta = 0.7</div><div> /</div><div>ATOMIC_SPECIES</div><div> Ni 58.69 Ni.pz-nd-rrkjus.UPF</div><div>ATOMIC_POSITIONS</div><div> Ni 0.0 0.0 0.0</div><div>K_POINTS {automatic}</div><div> 8 8 8 0 0 0</div></div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"><br></div><div><span style="line-height:1.7"><b>The second step is generate the kpoints using the shell：</b></span></div><div>#</div><div>Sysname='ni'</div><div>nabc=' 16 16 16 '</div><div>n_start=3</div><div>n_last=6</div><div>#</div><div>E_Fermi=`grep Fermi ni.scf_SP.out | cut -c 26-36`</div><div>a1=`grep 'b(1)' ni.scf_SP.out | cut -c 24-54`</div><div>a2=`grep 'b(2)' ni.scf_SP.out | cut -c 24-54`</div><div>a3=`grep 'b(3)' ni.scf_SP.out | cut -c 24-54`</div><div><br></div><div>cat > kvecs_FS.in <<EOF</div><div>$a1</div><div>$a2</div><div>$a3</div><div>$nabc</div><div>$Sysname</div><div>EOF</div><div><br></div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"><b>and generate kpoints using this command: kvecs_FS.x <kvecs_FS.in> kvecs_FS.out</b></div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"><br></div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"><b>The third step is do a nscf calculation using this command pw.x <<a href="http://ni.fs_SP.in" target="_blank">ni.fs_SP.in</a>> ni.fs_SP.out</b></div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7">the input file <a href="http://ni.fs_SP.in" target="_blank">ni.fs_SP.in</a> is following:</div><div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7">&control</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> calculation='bands'</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> prefix='ni',</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> pseudo_dir = '/data2/ouyang/software/espresso-5.1/espresso-5.1/pseudo/'</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> outdir= './tempdir/'</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> verbosity='high'</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> /</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> &system</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> ibrav=2,</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> celldm(1) =6.48,</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> nat=1,</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> ntyp=1,</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> ecutwfc = 24.0,</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> ecutrho = 288.0,</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> nbnd=8</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> nspin=2,</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> starting_magnetization(1)=0.8</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> /</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> &electrons</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> diagonalization='cg'</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> conv_thr = 1.0e-10</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> mixing_beta = 0.7</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> /</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7">ATOMIC_SPECIES</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> Ni 58.69 Ni.pz-nd-rrkjus.UPF</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7">ATOMIC_POSITIONS</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> Ni 0.0 0.0 0.0</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7">K_POINTS</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> 4913</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> 0.000000 0.000000 0.000000 1.00</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> -0.062500 0.062500 -0.062500 1.00</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> -0.125000 0.125000 -0.125000 1.00</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> -0.187500 0.187500 -0.187500 1.00</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"> -0.250000 0.250000 -0.250000 1.00</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7">here i omit other kpoints</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"><br></div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7">Then mv ni.fs_SP.out Bands_SP.out and prepare the<b> input_FS</b> file as follows:</div><div><span style="line-height:1.7"> </span>3 6</div><div> 15.2788</div><div>ni</div><div> 16 16 16</div><div> -1.000000 -1.000000 1.000000</div><div> 1.000000 1.000000 1.000000</div><div> -1.000000 1.000000 -1.000000</div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"><br></div></div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"><b>the last step is using the bands_FS.x <Bans_SP.out> bands_fs.out to obtain the result ,but it always have this error:</b></div><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7"><b><div style="line-height:1.7">Image PC Routine Line Source</div><div style="line-height:1.7">bands_FS.x 0000000000491D2D Unknown Unknown Unknown</div><div style="line-height:1.7">bands_FS.x 0000000000490835 Unknown Unknown Unknown</div><div style="line-height:1.7">bands_FS.x 000000000044B819 Unknown Unknown Unknown</div><div style="line-height:1.7">bands_FS.x 000000000041227A Unknown Unknown Unknown</div><div style="line-height:1.7">bands_FS.x 0000000000411A70 Unknown Unknown Unknown</div><div style="line-height:1.7">bands_FS.x 000000000040D5F2 Unknown Unknown Unknown</div><div style="line-height:1.7">bands_FS.x 0000000000408261 MAIN__ 97 bands_FS.f90</div><div style="line-height:1.7">bands_FS.x 0000000000407B4C Unknown Unknown Unknown</div><div style="line-height:1.7">libc.so.6 0000003209A1D974 Unknown Unknown Unknown</div><div style="line-height:1.7">bands_FS.x 0000000000407A59 Unknown Unknown Unknown</div><div><br></div><div><br></div><div>what's wrong ??? I did it following the example02 step by step.</div><div><pre style="font-family:courier,'courier new',monospace;margin-top:0px;margin-bottom:0px;font-weight:normal;line-height:19.6px">I am looking forward to your kindly suggestions, thanks.</pre></div></b></div><br><br> ouyang <br><br><br><div style="color:rgb(0,0,0);font-family:Arial;font-size:14px;line-height:1.7;zoom:1"><br><div> </div>
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