[Pw_forum] jumps in bandstructure

[Ludwig, Stephan]



Hello,



I try to compute bandstructures of BaFe2As2 and CaFe2As2.

When I use plotband.x I receive a xmgr-file. When I plot this I receive a bandstructure with jumps between the bands (look at the attached pdf) 

I take 2800 kpoints on my path. I think this should be enough.

Does anybody knows why it doesn't work?



My scf.in:

&CONTROL
 title = 'CaFe2As2_297K' ,
 calculation = 'scf' ,
 wf_collect = .true. ,
 outdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,
 wfcdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,
 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 = 100 ,
 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.pbe-sp-mt_gipaw.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 automatic 
 7 7 7 0 0 0 



my bands.in:





&CONTROL
 title = 'CaFe2As2_297K' ,
 calculation = 'bands' ,
 wf_collect = .true. ,
 outdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,
 wfcdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,
 pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,
 prefix = 'CaFe2As2_297K' ,
 /
 &SYSTEM
 ibrav = 7,
 A = 3.872 ,
 nbnd = 38
 B = 3.872 ,
 C = 11.73 ,
 cosAB = 0 ,
 cosAC = 0 ,
 cosBC = 0 ,
 nat = 5,
 ntyp = 3,
 ecutwfc = 100 ,
 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.pbe-sp-mt_gipaw.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 crystal
 2799
 0.0000000000 0.0000000000 0.0000000000 1.0
 0.0010224949 0.0000000000 0.0000000000 1.0
 0.0020449898 0.0000000000 0.0000000000 1.0
 0.0030674847 0.0000000000 0.0000000000 1.0
 0.0040899796 0.0000000000 0.0000000000 1.0
 0.0051124744 0.0000000000 0.0000000000 1.0
 0.0061349693 0.0000000000 0.0000000000 1.0
 0.0071574642 0.0000000000 0.0000000000 1.0
 0.0081799591 0.0000000000 0.0000000000 1.0

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