[Pw_forum] jumps in bandstructure

Thu Mar 12 12:37:39 CET 2015

Hello,

Thank you very much for the reply. The bands.x I already used with unfortunately no improvement. 

I read that one could modify the file band_plot.f90 but I do not know where this file is and how to modify.

Thanks and Regards

Stephan

-----Original message-----
From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
Sent: Thursday 12th March 2015 11:01
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] jumps in bandstructure

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 <mailto: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 <mailto:giovanni.cantele at spin.cnr.it> 
Phone: +39 081 676910
Skype contact: giocan74

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

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