c--------------------PbTe------------------------------------ spc data/PbTe c------------------------------------------------------------ c brvtyp a c/a b/a alpha beta gamma fcc 12.20328 , , , , , , c------------------------------------------------------------ c edelt ewidth reltyp sdftyp magtyp record # 0.001 1.2 sra mjw nmag 2nd 0.001 1.6 sra mjw nmag 2nd c------------------------------------------------------------ c outtyp bzqlty maxitr pmix update 4 100 0.035 c------------------------------------------------------------ c ntyp 2 c------------------------------------------------------------ c type ncmp rmt field mxl anclr conc Pb 1 0 0.0 2 82 100 Te 1 0 0.0 2 52 100 c------------------------------------------------------------ c natm 2 c------------------------------------------------------------ c atmicx atmtyp 0 0 0 Pb 1/2 1/2 1/2 Te c------------------------------------------------------------ #end # number of k-point along symmetry line 300 # For fcc bravais lattice, the dispersion relation along # L-GAMMA-X-W-GAMMA symmetry points (below) is usually calculated. 0.5 0.5 0.5 0.0 0.0 0.0 1.0 0.0 0.0 1.0 0.5 0.0 0.0 0.0 0.0