I do not get any fractional translation with the last QE version (it uses a smarter, or less dumb, algorithm to find only valid fractional translations). You may find 4 symmetry operations if you translate the origin in the x direction. I do not think there are other symmetry operations
Paolo On Mon, Jan 11, 2016 at 3:48 PM, 한우현 <[email protected]> wrote: > Hello! > > > > I'm trying to calculate band structures for boron monolayer. > > > > So I did scf calculation but there were some errors as below: > > > > 2 Sym. Ops. (no inversion) found > (note: 6 additional sym.ops. were found but ignored > their fractional translations are incommensurate with FFT grid) > > Since I want to get phonon dispersion curves for same structure, I can't > use a 'use_all_frac' option and I think that I have to use 'nr1, nr2, nr3' > options. > > > > Here is my question: How can I choose good nr1, nr2, nr3. that are > commesurate with fractional translations. > > > Thank you. > > > * My input file is attatched > > > > ---------------------------------------------------------------------------------------- > > > > &control > calculation='scf', > prefix='B', > pseudo_dir = '../../pseudo/', > outdir='./', > tprnfor = .true., > tstress = .true., > / > &system > ibrav = 0, nat= 2, ntyp= 1, > ecutwfc =60.0, ecutrho = 600, > occupations='smearing', smearing='gaussian', degauss=0.01, > / > &electrons > conv_thr = 1.0d-8 > mixing_beta= 0.7 > > / > CELL_PARAMETERS (angstrom) > 1.61891208172746 0.00000000000000 0.00000000000000 > 0.00000000000000 2.87387342970566 0.00000000000000 > 0.00000000000000 0.00000000000000 10.00000000000000 > ATOMIC_SPECIES > B 10.81 B.pbe-n-van_ak.UPF > ATOMIC_POSITIONS (crystal) > B 0.24494936440805 0.50000000000000 0.91277120106241 > B 0.74494902781767 0.00000000000000 0.00000000000000 > K_POINTS AUTOMATIC > 24 24 1 0 0 0 > > > > > > _______________________________________________ > 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
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