[Pw_forum] jumps in bandstructure

[Giovanni Cantele]

the jumps you find are due to the fact that some eigenvalues are not properly ordered. However, this is just a graphical issue, xmgrace
joins with a line consecutive eigenvalues.
If you plot your band structure with symbols rather that with lines, the problem disappears.
Alternatively, you might try to run, after pw.x with calculations=‘bands’, bands.x (see PP/DOC/INPUT_BANDS.txt for more details), that
in many cases manage to give the eigenvalue a correct value, such that also the plot with lines gives non jumps, if a sufficient number of
k-points is included in the path.

Giovanni

> On 11 Mar 2015, at 14:30, Ludwig, Stephan <stephan.ludwig at pi1.physik.uni-stuttgart.de> wrote:
> 
> 
> 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
> ...
> ...
> ...
> 
> 
> 
> <CaFe2As2_297K.bandsxmgr.pdf>_______________________________________________
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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