<html><head></head><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:16px"><div dir="ltr" id="yui_3_16_0_ym19_1_1461671540508_9459"><span id="yui_3_16_0_ym19_1_1461671540508_9532">Dear </span>ouyang,</div><div id="yui_3_16_0_ym19_1_1461671540508_9546" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1461671540508_9675" dir="ltr">First of all, I am not expert regarding the same query, other can throw more light on it. <br></div><div id="yui_3_16_0_ym19_1_1461671540508_9699" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1461671540508_9692" dir="ltr">I think the following link of Pw_forum may be helpful regarding the same query. <br></div><div id="yui_3_16_0_ym19_1_1461671540508_9779" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1461671540508_9787" dir="ltr"><a id="yui_3_16_0_ym19_1_1461671540508_9786" href="http://qe-forge.org/pipermail/pw_forum/2013-February/100965.html">http://qe-forge.org/pipermail/pw_forum/2013-February/100965.html</a><br id="yui_3_16_0_ym19_1_1461671540508_9533"></div><div id="yui_3_16_0_ym19_1_1461671540508_9458"> </div><div id="yui_3_16_0_ym19_1_1461671540508_9410" class="signature">Thanking you,
<br><div id="yui_3_16_0_ym19_1_1461671540508_9457"><br></div><div id="yui_3_16_0_ym19_1_1461671540508_9525">N. Y. Pandya<br></div></div><div id="yui_3_16_0_ym19_1_1461671540508_9431" class="qtdSeparateBR"><br><br></div><div style="display: block;" id="yui_3_16_0_ym19_1_1461671540508_9436" class="yahoo_quoted"> <div id="yui_3_16_0_ym19_1_1461671540508_9435" style="font-family: verdana, helvetica, sans-serif; font-size: 16px;"> <div id="yui_3_16_0_ym19_1_1461671540508_9434" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div id="yui_3_16_0_ym19_1_1461671540508_9433" dir="ltr"> <font id="yui_3_16_0_ym19_1_1461671540508_9952" face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> oyxf328 <oyxf328@126.com><br> <b><span style="font-weight: bold;">To:</span></b> "pw_forum@pwscf.org" <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, 26 April 2016 1:51 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] error in the Fermi Surface plot<br> </font> </div> <div id="yui_3_16_0_ym19_1_1461671540508_9475" class="y_msg_container"><br><div id="yiv0202144180"><div id="yui_3_16_0_ym19_1_1461671540508_9474" style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial;"><div id="yiv0202144180isForwardContent"><div id="yui_3_16_0_ym19_1_1461671540508_9473" style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial;"><div id="yiv0202144180isForwardContent"><br><div id="yui_3_16_0_ym19_1_1461671540508_9472" style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial;"><div id="yiv0202144180isForwardContent"><div id="yui_3_16_0_ym19_1_1461671540508_9471" style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial;"><div id="yiv0202144180isForwardContent"><div id="yui_3_16_0_ym19_1_1461671540508_9470" style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial;"><div id="yiv0202144180isForwardContent"><div id="yui_3_16_0_ym19_1_1461671540508_9469"><div id="yiv0202144180isForwardContent"><div id="yui_3_16_0_ym19_1_1461671540508_9468"><div id="yiv0202144180isForwardContent"><div id="yui_3_16_0_ym19_1_1461671540508_9467"><div id="yiv0202144180isForwardContent"><div id="yui_3_16_0_ym19_1_1461671540508_9466"><div id="yiv0202144180isForwardContent"><div id="yui_3_16_0_ym19_1_1461671540508_9465"><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 <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：</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 id="yui_3_16_0_ym19_1_1461671540508_9520" style="color:rgb(0, 0, 0);font-family:Arial;font-size:14px;line-height:1.7;"><b id="yui_3_16_0_ym19_1_1461671540508_9519"><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 id="yui_3_16_0_ym19_1_1461671540508_9518" 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 id="yui_3_16_0_ym19_1_1461671540508_9464" 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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