<div dir="ltr"><div>Hi..</div><div>I have a problem, that is I am shown this error when i'm trying for bands.x calculation for bands_pp file in quantum espresso.. it says -</div><div><br></div><div>"Wrong classes for D_3d"</div><div><br></div><div>What can i do now? someone said '
it is due to the inconsistency in the symmetry tolerance in QE. The
suggestion is to try to make the structure symmetric up to 9 digits" I am not sure what I exactly need to do.. can anyone help me?</div><div><br></div><div>My scf input file -</div><div><br></div><div>&CONTROL<br> calculation='scf'<br> prefix='aiida'<br> outdir='./.'<br> pseudo_dir='./.'<br> etot_conv_thr = 4.0000000000d-05<br> forc_conv_thr = 1.0000000000d-04<br> tprnfor = .true.<br> tstress = .true.<br> verbosity = 'high'<br>/<br>&SYSTEM<br> ibrav = 0<br> nat = 4<br> ntyp = 2<br> nspin = 2<br> degauss = 1.4699723600d-02<br> ecutrho = 3.2000000000d+02<br> ecutwfc = 4.0000000000d+01<br> occupations = 'smearing'<br> smearing = 'cold'<br> starting_magnetization(1) = 1.0000000000d-01<br> starting_magnetization(2) = 4.1666666667d-01<br> nosym = .TRUE.<br>/<br>&ELECTRONS<br> conv_thr = 8.0000000000d-10<br> electron_maxstep = 80<br> mixing_beta = 4.0000000000d-01<br>/<br>ATOMIC_SPECIES<br>Cl 35.4527 cl_pbe_v1.4.uspp.F.UPF<br>Zr 91.224 Zr_pbe_v1.uspp.F.UPF<br>CELL_PARAMETERS (angstrom)<br> 3.445706354000 0.000000000000 0.000000000000<br> -1.722852819000 2.984068617000 0.000000000000<br> 0.000000000000 0.000000000000 25.910261154000<br>ATOMIC_POSITIONS (crystal)<br>Zr 0.666666567 0.333333462 0.454088618<br>Zr 0.333333343 0.666666925 0.545911352<br>Cl 0.000000000 0.000000000 0.613045453<br>Cl 0.000000000 0.000000000 0.386954577<br>K_POINTS automatic<br>11 11 2 0 0 0</div><div><br></div><div><br></div><div>Bands input file -</div><div><br></div><div>&CONTROL<br> calculation='bands'<br> prefix='aiida'<br> outdir='./.'<br> pseudo_dir='./.'<br> etot_conv_thr = 4.0000000000d-05<br> forc_conv_thr = 1.0000000000d-04<br> tprnfor = .true.<br> tstress = .true.<br> verbosity = 'high'<br> <br>/<br>&SYSTEM<br> ibrav = 0<br> nat = 4<br> ntyp = 2<br> nspin = 2<br> occupations = 'smearing'<br> smearing = 'cold'<br> starting_magnetization(1) = 1.0000000000d-01<br> starting_magnetization(2) = 4.1666666667d-01<br> degauss = 1.4699723600d-02<br> ecutrho = 3.2000000000d+02<br> ecutwfc = 4.0000000000d+01<br>/<br>&ELECTRONS<br> conv_thr = 8.0000000000d-10<br> electron_maxstep = 80<br> mixing_beta = 4.0000000000d-01<br>/<br>ATOMIC_SPECIES<br>Cl 35.4527 cl_pbe_v1.4.uspp.F.UPF<br>Zr 91.224 Zr_pbe_v1.uspp.F.UPF<br>CELL_PARAMETERS (angstrom)<br> 3.445706354000 0.000000000000 0.000000000000<br> -1.722852819000 2.984068617000 0.000000000000<br> 0.000000000000 0.000000000000 25.910261154000<br>ATOMIC_POSITIONS (crystal)<br>Zr 0.666666567 0.333333462 0.454088618<br>Zr 0.333333343 0.666666925 0.545911352<br>Cl 0.000000000 0.000000000 0.613045453<br>Cl 0.000000000 0.000000000 0.386954577<br>K_POINTS crystal_b<br>8<br>0.0000000000 0.0000000000 0.0000000000 30 ! G<br>0.5000000000 0.0000000000 0.0000000000 30 ! M<br>0.3333333333 0.3333333333 0.0000000000 30 ! K<br>0.0000000000 0.0000000000 0.0000000000 30 ! G<br>0.0000000000 0.0000000000 0.5000000000 30 ! A<br>0.5000000000 0.0000000000 0.5000000000 30 ! L<br>0.3333333333 0.3333333333 0.5000000000 30 ! H<br>0.0000000000 0.0000000000 0.5000000000 30 ! A
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