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 > <[email protected]> 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>_______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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: [email protected] 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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