I want to know symmetry properties of bands. However, bands.x complain the following error if I switch lsym to True:
%%%%%%%%%%%%%%%%%%%%%%%% Error in routine angle_rot (1): problem with the matrix %%%%%%%%%%%%%%%%%%%%%%%% * Key facts: I am using full-relevatistic paw pseudopotential. * Input files: scf.in (for pw.x): &control calculation='scf' pseudo_dir = '/home2/wangc/app/POT/qe/rel-pbe/', outdir='./out/' prefix='BMB' / &system nbnd = 60 noncolin = .TRUE. lspinorb = .TRUE. ibrav = 0, nat = 5, ntyp = 3 ecutwfc = 60 occupations='smearing', smearing='cold', degauss=0.001 / &electrons conv_thr = 1.0e-8 / ATOMIC_SPECIES Ba 137.327 Ba.rel-pbe-spn-kjpaw_psl.1.0.0.UPF Mg 24.305 Mg.rel-pbe-spnl-kjpaw_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS {crystal} Ba 0.000000 0.000000 0.000000 Mg 0.666667 0.333333 0.377161 Mg 0.333333 0.666667 0.622839 Bi 0.333333 0.666667 0.264093 Bi 0.666667 0.333333 0.735907 CELL_PARAMETERS {angstrom} 4.932603 0.000000 0.000000 -2.466301 4.271759 0.000000 0.000000 0.000000 8.349353 K_POINTS {automatic} 10 10 6 0 0 0 nscf.in (for pw.x): &control calculation='bands' pseudo_dir = '/home2/wangc/app/POT/qe/rel-pbe/', outdir='./out/' prefix='BMB' / &system nbnd = 60 noncolin = .TRUE. lspinorb = .TRUE. ibrav = 0, nat = 5, ntyp = 3 ecutwfc = 60 occupations='smearing', smearing='cold', degauss=0.001 / &electrons conv_thr = 1.0e-8 / ATOMIC_SPECIES Ba 137.327 Ba.rel-pbe-spn-kjpaw_psl.1.0.0.UPF Mg 24.305 Mg.rel-pbe-spnl-kjpaw_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS {crystal} Ba 0.000000 0.000000 0.000000 Mg 0.666667 0.333333 0.377161 Mg 0.333333 0.666667 0.622839 Bi 0.333333 0.666667 0.264093 Bi 0.666667 0.333333 0.735907 CELL_PARAMETERS {angstrom} 4.932603 0.000000 0.000000 -2.466301 4.271759 0.000000 0.000000 0.000000 8.349353 K_POINTS {crystal_b} 5 0.0 0.0 0.0 100 0.5 0.0 0.0 100 0.3333333333 0.3333333333 0.0 100 0.0 0.0 0.0 100 0.0 0.0 0.5 100 bands.in (for bands.x): &bands prefix = 'BMB' outdir='./out/' filband = 'bands.dat' lsym = .True. / What is happening here? Chong Wang Institute for Advanced Study, Tsinghua University, Beijing, 100084
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