c------------------------------------------------------------ go data/CuZn_XIA_ABOHR c------------------------------------------------------------ c brvtyp a c/a b/a alpha beta gamma sc ABOHR , , , , , , c------------------------------------------------------------ c edelt ewidth reltyp sdftyp magtyp record 0.001 1.0 sra pbe nmag 2nd c------------------------------------------------------------ c outtyp bzqlty maxitr pmix update 4 200 0.01 c------------------------------------------------------------ c ntyp 2 c------------------------------------------------------------ c type ncmp rmt field mxl anclr conc Cu 2 1 0.0 2 29 XIA 30 XIB Zn 2 1 0.0 2 30 XIA 29 XIB c------------------------------------------------------------ c natm 2 c------------------------------------------------------------ c atmicx atmtyp 0 0 0 Cu 1/2 1/2 1/2 Zn c------------------------------------------------------------