[Pw_forum] bands_FS.x : Fortran runtime error
Ludwig, Stephan
stephan.ludwig at pi1.physik.uni-stuttgart.de
Wed May 6 13:11:13 CEST 2015
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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