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<p hasownproperty="function hasOwnProperty() {
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}" style="padding: 0; margin: 0;" data-mce-style="padding: 0; margin: 0;"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><blockquote style="border-left: 2px solid #325FBA; padding-left: 5px; margin: 0px 5px;"><span style="font-family:tahoma,arial,helvetica,sans-serif; font-size: 10pt;">-----Original message-----<br><span><strong>From:</strong> Giovanni Cantele <giovanni.cantele@spin.cnr.it></span><br><span><strong>Sent:</strong> Thursday 12th March 2015 11:01</span><br><span><strong>To:</strong> PWSCF Forum <pw_forum@pwscf.org></span><br><span><strong>Subject:</strong> Re: [Pw_forum] jumps in bandstructure</span><br><br></span><!-- begin sanitized html --><div class="bodyclass">the jumps you find are due to the fact that some eigenvalues are not properly ordered. However, this is just a graphical issue, xmgrace<div class="">joins with a line consecutive eigenvalues.</div><div class="">If you plot your band structure with symbols rather that with lines, the problem disappears.</div><div class="">Alternatively, you might try to run, after pw.x with calculations=‘bands’, bands.x (see PP/DOC/INPUT_BANDS.txt for more details), that</div><div class="">in many cases manage to give the eigenvalue a correct value, such that also the plot with lines gives non jumps, if a sufficient number of</div><div class="">k-points is included in the path.</div><div class=""><br class=""></div><div class="">Giovanni<br class=""><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 11 Mar 2015, at 14:30, Ludwig, Stephan <<a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de" class="" target="_blank" title="This external link will open in a new window">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
<div class=""><div style="padding: 0px; margin: 0px;" class=""><span id="_mce_caret" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class=""></span></span></div><div class="bodyclass"><span style="font-family:tahoma,arial,helvetica,sans-serif; font-size: 10pt;" class=""></span><div class="bodyclass"><div style="padding: 0px; margin: 0px;" class=""><span id="_mce_caret" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class="">Hello,<br class=""></span></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class=""><br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class="">I try to compute bandstructures of BaFe2As2 and CaFe2As2.<br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class="">When I use plotband.x I receive a xmgr-file. When I plot this I receive a bandstructure with jumps between the bands (look at the attached pdf) <br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class="">I take 2800 kpoints on my path. I think this should be enough.<br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class="">Does anybody knows why it doesn't work?<br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class=""><br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class="">My scf.in:<br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class="">&CONTROL<br class=""> title = 'CaFe2As2_297K' ,<br class=""> calculation = 'scf' ,<br class=""> wf_collect = .true. ,<br class=""> outdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,<br class=""> wfcdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,<br class=""> pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,<br class=""> prefix = 'CaFe2As2_297K' ,<br class=""> /<br class=""> &SYSTEM<br class=""> ibrav = 7,<br class=""> A = 3.872 ,<br class=""> B = 3.872 ,<br class=""> C = 11.73 ,<br class=""> cosAB = 0 ,<br class=""> cosAC = 0 ,<br class=""> cosBC = 0 ,<br class=""> nat = 5,<br class=""> ntyp = 3,<br class=""> ecutwfc = 100 ,<br class=""> occupations = 'smearing' ,<br class=""> degauss = 0.02 ,<br class=""> smearing = 'gaussian' ,<br class=""> exxdiv_treatment = 'gygi-baldereschi' ,<br class=""> /<br class=""> &ELECTRONS<br class=""> conv_thr = 1.D-8<br class=""> /<br class="">ATOMIC_SPECIES<br class=""> Ca 40.07800 Ca.pbe-sp-hgh.UPF <br class=""> Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF <br class=""> As 74.92200 As.pbe-hgh.UPF <br class="">ATOMIC_POSITIONS angstrom <br class=""> Ca 0.000000000 0.000000000 0.000000000 <br class=""> Fe 0.000000000 1.936000000 2.932500000 <br class=""> Fe 1.936000000 0.000000000 2.932500000 <br class=""> As 0.000000000 0.000000000 4.299045000 <br class=""> As 0.000000000 0.000000000 -4.299045000 <br class="">K_POINTS automatic <br class=""> 7 7 7 0 0 0 <br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class=""><br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class="">my bands.in:<br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class=""><br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class=""><br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class="">&CONTROL<br class=""> title = 'CaFe2As2_297K' ,<br class=""> calculation = 'bands' ,<br class=""> wf_collect = .true. ,<br class=""> outdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,<br class=""> wfcdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,<br class=""> pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,<br class=""> prefix = 'CaFe2As2_297K' ,<br class=""> /<br class=""> &SYSTEM<br class=""> ibrav = 7,<br class=""> A = 3.872 ,<br class=""> nbnd = 38<br class=""> B = 3.872 ,<br class=""> C = 11.73 ,<br class=""> cosAB = 0 ,<br class=""> cosAC = 0 ,<br class=""> cosBC = 0 ,<br class=""> nat = 5,<br class=""> ntyp = 3,<br class=""> ecutwfc = 100 ,<br class=""> occupations = 'smearing' ,<br class=""> degauss = 0.02 ,<br class=""> smearing = 'gaussian' ,<br class=""> exxdiv_treatment = 'gygi-baldereschi' ,<br class=""> /<br class=""> &ELECTRONS<br class=""> conv_thr = 1.D-8<br class=""> /<br class="">ATOMIC_SPECIES<br class=""> Ca 40.07800 Ca.pbe-sp-hgh.UPF <br class=""> Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF <br class=""> As 74.92200 As.pbe-hgh.UPF <br class="">ATOMIC_POSITIONS angstrom <br class=""> Ca 0.000000000 0.000000000 0.000000000 <br class=""> Fe 0.000000000 1.936000000 2.932500000 <br class=""> Fe 1.936000000 0.000000000 2.932500000 <br class=""> As 0.000000000 0.000000000 4.299045000 <br class=""> As 0.000000000 0.000000000 -4.299045000 <br class=""> K_POINTS crystal<br class=""> 2799<br class=""> 0.0000000000 0.0000000000 0.0000000000 1.0<br class=""> 0.0010224949 0.0000000000 0.0000000000 1.0<br class=""> 0.0020449898 0.0000000000 0.0000000000 1.0<br class=""> 0.0030674847 0.0000000000 0.0000000000 1.0<br class=""> 0.0040899796 0.0000000000 0.0000000000 1.0<br class=""> 0.0051124744 0.0000000000 0.0000000000 1.0<br class=""> 0.0061349693 0.0000000000 0.0000000000 1.0<br class=""> 0.0071574642 0.0000000000 0.0000000000 1.0<br class=""> 0.0081799591 0.0000000000 0.0000000000 1.0</span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class="">...<br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class="">...<br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class="">...<br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class=""><br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class=""><br class=""></span></div><div style="padding: 0px; margin: 0px;" class=""><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" class=""><br class=""></span></div>
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<span id="cid:FDF75796-5970-4D63-B017-0541D057B838"><CaFe2As2_297K.bandsxmgr.pdf></span>_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="" target="_blank" title="This external link will open in a new window">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></blockquote></div><br class=""><div apple-content-edited="true" class="">
-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="" target="_blank" title="This external link will open in a new window">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="" target="_blank" title="This external link will open in a new window">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="" target="_blank" title="This external link will open in a new window">http://people.na.infn.it/~cantele</a><br class="">
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