[Pw_forum] bands_FS.x : Fortran runtime error

[Paolo Giannozzi]

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.ludwig at 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
>
>
>
>
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