<div dir="ltr"><div><div><div>Dear PWSCF users,<br><br></div>When I was doing spin-orbit calculations for Ge, I got some error as<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine tipo_sym (1):<br>     symmetry not recognized<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div>Does anyone know how to solve this problem? I don't want to use nosym = .true., because that is too slow. Thanks.<br><br></div>In the following are my input varialbes<br><div><div><div><div><br>&CONTROL<br>  calculation       = 'scf',<br>  restart_mode      = 'from_scratch',<br>  pseudo_dir        = './',<br>  outdir            = './tmp_scf',<br>  prefix            = 'Ge',<br>  tstress           = .true.,<br>  tprnfor           = .true.,<br>  wf_collect        = .true.,<br>  verbosity         = 'high',<br>/<br>&SYSTEM<br>  ibrav             = 0,<br>  celldm(1)         = 1.d0,<br>  nat               = 2,<br>  ntyp              = 1,<br>  ecutwfc           = 80.d0,<br>  ecutrho           = 440.d0,<br>  occupations       = 'smearing',<br>  smearing          = 'mp',<br>  degauss           = 0.01,<br>  noncolin                  = .true.,<br>  lspinorb                  = .true.,<br>  starting_magnetization(1) = 0.5,<br>/<br>&ELECTRONS<br>  diagonalization   = 'david',<br>  electron_maxstep  = 90,<br>  mixing_beta       = 0.3,<br>  conv_thr          = 1.d-9,<br>/<br><br>ATOMIC_SPECIES<br> Ge 72.6308 Ge.rel-pbe-dn-kjpaw_psl.0.2.2.UPF<br><br>CELL_PARAMETERS (alat=  1.00000000)<br>   0.000000000   5.440044731   5.440044731<br>   5.440044731   0.000000000   5.440044731<br>   5.440044731   5.440044731   0.000000000<br><br>ATOMIC_POSITIONS (crystal)<br> Ge   0.000000000   0.000000000   0.000000000<br> Ge   0.250000000   0.250000000   0.250000000<br><br>K_POINTS automatic<br> 12 12 12 0 0 0<br><br></div>Yangzheng Lin<br><div><div class="gmail_signature"><div dir="ltr"><div><div>Postdoctoral Associate<br></div>Geophysical Laboratory, Carnegie Institution for Science<br></div>5251 Broad Branch Rd. NW, Washington, DC 20015, USA<br></div></div>
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