-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = Fe30_M001 s-o calc. M|| 1.00 0.00 0.00 LATTICE = B LATTICE PARAMETERS ARE = 5.4169020 5.4169020 5.4169020 90.00 90.00 90.00 NUMBER OF ATOMS IN UNITCELL = 1 MODE OF CALCULATION IS = RELA opmat allocated with kkk,nbindex,ncol 3735 272 9 ( 9 MB) LOWER AND UPPER BAND-INDEX : 1 24 LAST OCCUPIED BAND-INDEX : 17 EMIN, DE, EMAX : 0.00000 0.00100 1.00000 SUM OF WEIGHTS: 1.0000000000000662 CPU - TIME needed: 105.4 # Energy [eV] Im_eps_xx Im_eps_yy Im_eps_zz Im_eps_xy Im_eps_xz Im_eps_yz Re_eps_xy Re_eps_xz Re_eps_yz 0.00000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01361 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02721 0.51549165E+01 0.21763246E+01 0.77507458E+00 0.00000000E+00 0.00000000E+00 -0.16670214E-17 0.00000000E+00 0.00000000E+00 -0.62370006E+00 0.04082 0.17382196E+02 0.10883671E+02 0.46466455E+01 0.00000000E+00 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0.00000000E+00 0.00000000E+00 -0.73754912E-18 0.00000000E+00 0.00000000E+00 0.10577045E-01 13.33358 0.14851443E+01 0.14876331E+01 0.14519114E+01 0.00000000E+00 0.00000000E+00 -0.76489159E-18 0.00000000E+00 0.00000000E+00 0.10663195E-01 13.34719 0.14726751E+01 0.14751694E+01 0.14387371E+01 0.00000000E+00 0.00000000E+00 -0.78496020E-18 0.00000000E+00 0.00000000E+00 0.10779728E-01 13.36080 0.14597588E+01 0.14617227E+01 0.14277829E+01 0.00000000E+00 0.00000000E+00 -0.80069191E-18 0.00000000E+00 0.00000000E+00 0.10820536E-01 13.37440 0.14459644E+01 0.14485822E+01 0.14173652E+01 0.00000000E+00 0.00000000E+00 -0.81811882E-18 0.00000000E+00 0.00000000E+00 0.11074259E-01 13.38801 0.14334055E+01 0.14357822E+01 0.14028447E+01 0.00000000E+00 0.00000000E+00 -0.83121279E-18 0.00000000E+00 0.00000000E+00 0.11145159E-01 13.40161 0.14528488E+01 0.14412713E+01 0.13989707E+01 0.00000000E+00 0.00000000E+00 -0.87517135E-18 0.00000000E+00 0.00000000E+00 0.12691920E-01 13.41522 0.14082868E+01 0.14101890E+01 0.13763450E+01 0.00000000E+00 0.00000000E+00 -0.85563369E-18 0.00000000E+00 0.00000000E+00 0.11337944E-01 13.42882 0.13952618E+01 0.13969198E+01 0.13629779E+01 0.00000000E+00 0.00000000E+00 -0.86418720E-18 0.00000000E+00 0.00000000E+00 0.11294276E-01 13.44243 0.13827893E+01 0.13843281E+01 0.13501030E+01 0.00000000E+00 0.00000000E+00 -0.87594502E-18 0.00000000E+00 0.00000000E+00 0.11260186E-01 13.45603 0.13705587E+01 0.13716972E+01 0.13371890E+01 0.00000000E+00 0.00000000E+00 -0.89318651E-18 0.00000000E+00 0.00000000E+00 0.10938731E-01 13.46964 0.13589223E+01 0.13595008E+01 0.13243127E+01 0.00000000E+00 0.00000000E+00 -0.90934437E-18 0.00000000E+00 0.00000000E+00 0.10467741E-01 13.48325 0.13473171E+01 0.13472354E+01 0.13114230E+01 0.00000000E+00 0.00000000E+00 -0.92565321E-18 0.00000000E+00 0.00000000E+00 0.98240471E-02 13.49685 0.13361714E+01 0.13348628E+01 0.12997799E+01 0.00000000E+00 0.00000000E+00 -0.93357276E-18 0.00000000E+00 0.00000000E+00 0.93913361E-02 13.51046 0.13234888E+01 0.13215396E+01 0.12862660E+01 0.00000000E+00 0.00000000E+00 -0.93310703E-18 0.00000000E+00 0.00000000E+00 0.91494971E-02 13.52406 0.13108758E+01 0.13089460E+01 0.12734110E+01 0.00000000E+00 0.00000000E+00 -0.93472110E-18 0.00000000E+00 0.00000000E+00 0.94584624E-02 13.53767 0.12975781E+01 0.12959450E+01 0.12597120E+01 0.00000000E+00 0.00000000E+00 -0.94451444E-18 0.00000000E+00 0.00000000E+00 0.93041352E-02 13.55127 0.12847242E+01 0.12832490E+01 0.12466063E+01 0.00000000E+00 0.00000000E+00 -0.94058795E-18 0.00000000E+00 0.00000000E+00 0.91526568E-02 13.56488 0.12721830E+01 0.12711234E+01 0.12341813E+01 0.00000000E+00 0.00000000E+00 -0.94132727E-18 0.00000000E+00 0.00000000E+00 0.89915260E-02 13.57849 0.12593485E+01 0.12578213E+01 0.12217276E+01 0.00000000E+00 0.00000000E+00 -0.93858733E-18 0.00000000E+00 0.00000000E+00 0.87815452E-02 13.59209 0.12454743E+01 0.12450739E+01 0.12091987E+01 0.00000000E+00 0.00000000E+00 -0.93552181E-18 0.00000000E+00 0.00000000E+00 0.83122347E-02 13.60570 0.12313223E+01 0.12311195E+01 0.11947353E+01 0.00000000E+00 0.00000000E+00 -0.91077965E-18 0.00000000E+00 0.00000000E+00 0.79848356E-02 SUM RULE CHECK: number of electrons 2.793 2.792 2.771 0.000 0.000 -0.000 0.000 0.000 0.049