[Pw_forum] bands_FS.x : Fortran runtime error

[Ludwig, Stephan]

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.giannozzi at gmail.com>
Sent: Wednesday 6th May 2015 13:21
To: PWSCF Forum <pw_forum at 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.ludwig at pi1.physik.uni-stuttgart.de <mailto: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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