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<title>RE: [Pw_forum] bands_FS.x : Fortran runtime error</title>
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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-bogus="true" id="_mce_caret"><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;">http://www.mail-archive.com/pw_forum%40pwscf.org/msg01592.html<br></span></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> Paolo Giannozzi <p.giannozzi@gmail.com></span><br><span><strong>Sent:</strong> Wednesday 6th May 2015 13:21</span><br><span><strong>To:</strong> PWSCF Forum <pw_forum@pwscf.org></span><br><span><strong>Subject:</strong> Re: [Pw_forum] bands_FS.x : Fortran runtime error</span><br><br></span><!-- begin sanitized html --><div dir="ltr">You need to<br><br>1) <span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">become "really familiar with programming, especially in Fortran". Or, as a strict minimum, become familiar with the idea that solving computer-related problems is part of your work<br></span>2) add verbosity='high' to the &control namelist in band structure calculation<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, May 6, 2015 at 1:11 PM, Ludwig, Stephan <span dir="ltr"><<a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de" target="_blank" title="This external link will open in a new window">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span style="text-decoration: underline;" data-mce-style="text-decoration: underline;"></span>
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<p style="padding:0;margin:0"><span><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Hello,<br></span></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">I try to plot the Fermisurface of CaFe2As2 using the bands_FS.x routine.<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">I follow example02 of the PP-examples.<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">I receive the error message:</span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">At line 353 of file bands_FS.f90 (unit = 5, file = 'stdin')<br>Fortran runtime error: Bad real number in item 1 of list input<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">I'm not really familiar with programming, especially not in Fortran.<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Please can anybody explain this error.<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Of course I found comunications about runtime-errors in bands_FS.x in this forum, but they cannot give me any hint whats wrong in my case.<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">In the attachment you can find the output of the bandstructure-calculation<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">my input_FS file looks like this:<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">20 36<br>11.4085<br>CaFe2As2_297K<br>15 15 15<br>1.000000 -1.000000 0.000000 <br>0.000000 1.000000 0.330094<br>-1.000000 0.000000 0.330094 <br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">The input file of the bandstructure-calculation is the following:<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"> &CONTROL<br> title = 'CaFe2As2_297K' ,<br> calculation = 'bands' ,<br> wf_collect = .true. ,<br> outdir = './' ,<br> wfcdir = './' ,<br> pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,<br> prefix = 'CaFe2As2_297K' ,<br> /<br> &SYSTEM<br> ibrav = 7,<br> A = 3.872 ,<br> B = 3.872 ,<br> C = 11.73 ,<br> cosAB = 0 ,<br> cosAC = 0 ,<br> cosBC = 0 ,<br> nat = 5,<br> ntyp = 3,<br> ecutwfc = 160 ,<br> nbnd = 40,<br> occupations = 'smearing' ,<br> degauss = 0.02 ,<br> smearing = 'gaussian' ,<br> exxdiv_treatment = 'gygi-baldereschi' ,<br> /<br> &ELECTRONS<br> conv_thr = 1.D-8<br> /<br>ATOMIC_SPECIES<br> Ca 40.07800 Ca.pbe-sp-hgh.UPF <br> Fe 55.84700 Fe_ONCV_PBE-1.0.upf <br> As 74.92200 As.pbe-hgh.UPF <br>ATOMIC_POSITIONS angstrom <br> Ca 0.000000000 0.000000000 0.000000000 <br> Fe 0.000000000 1.936000000 2.932500000 <br> Fe 1.936000000 0.000000000 2.932500000 <br> As 0.000000000 0.000000000 4.299045000 <br> As 0.000000000 0.000000000 -4.299045000 <br>K_POINTS <br> 4096<br> 0.000000 0.000000 0.000000 1.00<br> -0.066667 0.000000 0.022006 1.00<br> -0.133333 0.000000 0.044013 1.00<br> -0.200000 0.000000 0.066019 1.00<br> -0.266667 0.000000 0.088025 1.00<br> -0.333333 0.000000 0.110031 1.00<br> -0.400000 0.000000 0.132038 1.00<br> -0.466667 0.000000 0.154044 1.00<br> -0.533333 0.000000 0.176050 1.00<br> -0.600000 0.000000 0.198056 1.00<br> -0.666667 0.000000 0.220063 1.00<br> -0.733333 0.000000 0.242069 1.00<br> -0.800000 0.000000 0.264075 1.00<br> -0.866667 0.000000 0.286081 1.00<br> -0.933333 0.000000 0.308088 1.00<br> -1.000000 0.000000 0.330094 1.00<br> 0.000000 0.066667 0.022006 1.00<br> -0.066667 0.066667 0.044013 1.00<br> -0.133333 0.066667 0.066019 1.00<br> -0.200000 0.066667 0.088025 1.00<br> -0.266667 0.066667 0.110031 1.00<br> -0.333333 0.066667 0.132038 1.00<br> -0.400000 0.066667 0.154044 1.00<br> -0.466667 0.066667 0.176050 1.00<br> -0.533333 0.066667 0.198056 1.00<br> -0.600000 0.066667 0.220063 1.00</span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">...<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">...<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Thanks and regards<span class="HOEnZb"><span style="color: #888888;" data-mce-style="color: #888888;" color="#888888"><br></span></span></span></p><span class="HOEnZb"><span style="color: #888888;" data-mce-style="color: #888888;" color="#888888"><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Stephan <br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p>
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