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 <[email protected]> Sent: Thursday 12th March 2015 11:01 To: PWSCF Forum <[email protected]> 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 <[email protected] <mailto:[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] <mailto:[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] <mailto:[email protected]> 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> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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