<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div id="isForwardContent"><div><div id="isForwardContent"><div><div id="isForwardContent"><div><div id="isForwardContent"><div><div id="isForwardContent"><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, ËÎÌå, 'Malgun Gothic'; font-size: 1.16em; line-height: 24px; margin: 0px; padding: 0px; border: 0px; border-image-source: initial; border-image-slice: initial; border-image-width: initial; border-image-outset: initial; border-image-repeat: initial; outline: 0px; widows: auto; 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 <ni.scf_SP.in> ni.scf_SP.out, the input file ni.scf_SP.in 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£º</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 <ni.fs_SP.in> 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 ni.fs_SP.in 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; position: relative; zoom: 1;"><br><div> </div>
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