On Thu, Apr 13, 2017 at 3:11 AM, balabi <[email protected]> wrote: > I am using QE6.1. I found the high symmetry point in the output of bands.x > is not right.
sure? your system has a FCC lattice (ibrav=2). Find a picture of the Brillouin Zone and of high-symmetry points, for instance this one: http://www.iue.tuwien.ac.at/phd/dhar/node18.html Where do you see that X is (1/2, 1/2, 0) ? Paolo > Take copper as an example, set k path as below in bands calcuation > > K_POINTS tpiba_b > 2 > gG 20 > X 1 > > a possible X coordinate should be "0.5 0.5 0". However, the output of > bands.x is > > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 > high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 1.0000 > > "0 1 0" is definitely not right for X point. > > The reason I want to use high symmetry point information is that I want to > write an automatic k path transformation tool from PW to wannier90 input win > file. > > below are input files for test > --------------------------------------- > copper.scf.in > ---------------------------------- > &control > calculation='scf' > restart_mode='from_scratch', > pseudo_dir = '/mnt/e/DFT_code/QE/pseudo', > outdir='./' > prefix='cu' > / > &system > ibrav = 2, celldm(1) =6.822, nat= 1, ntyp= 1, > ecutwfc = 30.0 > occupations='smearing', smearing='cold', degauss=0.02 > / > &electrons > / > ATOMIC_SPECIES > Cu 63.546 Cu.pz-n-van_ak.UPF > ATOMIC_POSITIONS > Cu 0.0 0.0 0.0 > K_POINTS (automatic) > 8 8 8 0 0 0 > ---------------------------------------------- > copper.bands.in > ------------------------------------------- > &control > calculation='bands' > restart_mode='from_scratch', > pseudo_dir = '/mnt/e/DFT_code/QE/pseudo', > outdir='./' > prefix='cu' > / > &system > ibrav = 2, celldm(1) =6.822, nat= 1, ntyp= 1, > ecutwfc = 30.0 > occupations='smearing', smearing='cold', degauss=0.02 > nbnd=12 > / > &electrons > / > ATOMIC_SPECIES > Cu 55.85 Cu.pz-n-van_ak.UPF > ATOMIC_POSITIONS > Cu 0.0 0.0 0.0 > K_POINTS tpiba_b > 2 > gG 20 > X 1 > ---------------------------------- > bands.x.in > -------------------------------- > &bands > outdir='./', > prefix='cu', > filband='bands.dat', > / > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
