c-------------------------fccFe------------------------------ go data/fccFeAFMI c------------------------------------------------------------ c brvtyp a c/a b/a alpha beta gamma bso ABOHR , 1 , 1 , , , , c------------------------------------------------------------ c edelt ewidth reltyp sdftyp magtyp record 0.001 2.0 sra gga91 mag 2nd c------------------------------------------------------------ c outtyp bzqlty maxitr pmix update 8 200 0.023 c------------------------------------------------------------ c ntyp 2 c------------------------------------------------------------ c type ncmp rmt field mxl anclr conc Fe1 1 1 0.0 2 26 100 Fe2 1 1 0.0 2 26 100 c------------------------------------------------------------ c natm 2 c------------------------------------------------------------ c atmicx atmtyp 0 0 0 Fe1 1/2 0 1/2 Fe2 c------------------------------------------------------------ c-------------------------fccFe------------------------------ dos data/fccFeAFMI c------------------------------------------------------------ c brvtyp a c/a b/a alpha beta gamma bso ABOHR , 1 , 1 , , , , c------------------------------------------------------------ c edelt ewidth reltyp sdftyp magtyp record 0.001 2.0 sra gga91 mag 2nd c------------------------------------------------------------ c outtyp bzqlty maxitr pmix update 16 200 0.023 c------------------------------------------------------------ c ntyp 2 c------------------------------------------------------------ c type ncmp rmt field mxl anclr conc Fe1 1 1 0.0 2 26 100 Fe2 1 1 0.0 2 26 100 c------------------------------------------------------------ c natm 2 c------------------------------------------------------------ c atmicx atmtyp 0 0 0 Fe1 1/2 0 1/2 Fe2 c------------------------------------------------------------