Hello Paolo, thank you for your quick reply,
I know it is part of my work to solve such problems and I really try to learn how to do it... I also had the idea that verbosity = 'high' could solve the proble, but in a former discussion in the forum I read that I should not choose this option for Fermi-surface-calculation. See also: http://www.mail-archive.com/pw_forum%40pwscf.org/msg01592.html But of course I rather trust your experience Thank you Stephan http://www.mail-archive.com/pw_forum%40pwscf.org/msg01592.html -----Original message----- From: Paolo Giannozzi <p.gianno...@gmail.com> Sent: Wednesday 6th May 2015 13:21 To: PWSCF Forum <pw_forum@pwscf.org> Subject: Re: [Pw_forum] bands_FS.x : Fortran runtime error You need to 1) 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 2) add verbosity='high' to the &control namelist in band structure calculation On Wed, May 6, 2015 at 1:11 PM, Ludwig, Stephan <stephan.lud...@pi1.physik.uni-stuttgart.de <mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote: Hello, I try to plot the Fermisurface of CaFe2As2 using the bands_FS.x routine. I follow example02 of the PP-examples. I receive the error message: At line 353 of file bands_FS.f90 (unit = 5, file = 'stdin') Fortran runtime error: Bad real number in item 1 of list input I'm not really familiar with programming, especially not in Fortran. Please can anybody explain this error. 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. In the attachment you can find the output of the bandstructure-calculation my input_FS file looks like this: 20 36 11.4085 CaFe2As2_297K 15 15 15 1.000000 -1.000000 0.000000 0.000000 1.000000 0.330094 -1.000000 0.000000 0.330094 The input file of the bandstructure-calculation is the following: &CONTROL title = 'CaFe2As2_297K' , calculation = 'bands' , wf_collect = .true. , outdir = './' , wfcdir = './' , pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' , prefix = 'CaFe2As2_297K' , / &SYSTEM ibrav = 7, A = 3.872 , B = 3.872 , C = 11.73 , cosAB = 0 , cosAC = 0 , cosBC = 0 , nat = 5, ntyp = 3, ecutwfc = 160 , nbnd = 40, occupations = 'smearing' , degauss = 0.02 , smearing = 'gaussian' , exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS conv_thr = 1.D-8 / ATOMIC_SPECIES Ca 40.07800 Ca.pbe-sp-hgh.UPF Fe 55.84700 Fe_ONCV_PBE-1.0.upf As 74.92200 As.pbe-hgh.UPF ATOMIC_POSITIONS angstrom Ca 0.000000000 0.000000000 0.000000000 Fe 0.000000000 1.936000000 2.932500000 Fe 1.936000000 0.000000000 2.932500000 As 0.000000000 0.000000000 4.299045000 As 0.000000000 0.000000000 -4.299045000 K_POINTS 4096 0.000000 0.000000 0.000000 1.00 -0.066667 0.000000 0.022006 1.00 -0.133333 0.000000 0.044013 1.00 -0.200000 0.000000 0.066019 1.00 -0.266667 0.000000 0.088025 1.00 -0.333333 0.000000 0.110031 1.00 -0.400000 0.000000 0.132038 1.00 -0.466667 0.000000 0.154044 1.00 -0.533333 0.000000 0.176050 1.00 -0.600000 0.000000 0.198056 1.00 -0.666667 0.000000 0.220063 1.00 -0.733333 0.000000 0.242069 1.00 -0.800000 0.000000 0.264075 1.00 -0.866667 0.000000 0.286081 1.00 -0.933333 0.000000 0.308088 1.00 -1.000000 0.000000 0.330094 1.00 0.000000 0.066667 0.022006 1.00 -0.066667 0.066667 0.044013 1.00 -0.133333 0.066667 0.066019 1.00 -0.200000 0.066667 0.088025 1.00 -0.266667 0.066667 0.110031 1.00 -0.333333 0.066667 0.132038 1.00 -0.400000 0.066667 0.154044 1.00 -0.466667 0.066667 0.176050 1.00 -0.533333 0.066667 0.198056 1.00 -0.600000 0.066667 0.220063 1.00 ... ... Thanks and regards Stephan _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum <http://pwscf.org/mailman/listinfo/pw_forum> _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
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