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 < [email protected]> 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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