Running LAPW2 on 12 processors Modus: FERMI no read error RECPR LIST: NOFI -------------------------------------------------- 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 CONSTANTS ARE = 5.4169020 5.4169020 5.4169020 NUMBER OF ATOMS IN UNITCELL = 1 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 8 8 8 360 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 360 SIZE INCLUDING STAR MEMBERS = 2315 time in recpr: 1.0000000000000000E-002 BZ-integration with TETRA-program. icor=: 1 Equal occupancy of degenerate states, tol=: 0.1E-05 call eord... call dos... ILOOP 1 ILOOP 2 ILOOP 3 FERMI ENERGY AT 0.54080159557898178 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 16 highest energy: 0.60563324675599328 Bandranges (emin - emax) and occupancy: band 1 -3.4580561647 -3.4388691237 0.100000D+01 band 2 -3.4259781597 -3.4063523407 0.100000D+01 band 3 -3.3712185939 -3.3507103910 0.100000D+01 band 4 -3.2490665375 -3.2274892327 0.100000D+01 band 5 -3.2174122609 -3.1953229945 0.100000D+01 band 6 -3.1925132973 -3.1700771896 0.100000D+01 band 7 -0.0749641396 0.3092993908 0.100000D+01 band 8 -0.0470510728 0.3373106486 0.100000D+01 band 9 0.2983961599 0.3851213475 0.100000D+01 band 10 0.3084138017 0.4374275048 0.100000D+01 band 11 0.3775939959 0.5436384902 0.999840D+00 band 12 0.4152676356 0.5466943044 0.999170D+00 band 13 0.4594440442 0.5666753160 0.953085D+00 band 14 0.4714847133 0.7032700838 0.804894D+00 band 15 0.4785697207 0.7066727271 0.231130D+00 band 16 0.5179939205 0.7245892427 0.118813D-01 band 17 0.5664476147 1.2193460967 0.000000D+00 band 18 0.6417104215 1.2331767674 0.000000D+00 band 19 1.0584839309 1.4989289348 0.000000D+00 band 20 1.1127795308 1.4998074553 0.000000D+00 band 21 1.2007685412 1.4995547396 0.000000D+00 band 22 1.2381004342 1.4977213322 0.000000D+00 band 23 1.2852214683 1.4988680324 0.000000D+00 band 24 1.3380237183 1.4905084621 0.000000D+00 eseper below EF 0.50000000000000000 eseper minimum gap 5.0000000000000003E-002 qtlsave setting: 1 Energy to separate semicore and valence states: -0.12496413956417234 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408015956 Fe30M100.weightdn 12 writing Fe30M100.weightdn_1 writing Fe30M100.weightdn_2 writing Fe30M100.weightdn_3 writing Fe30M100.weightdn_4 writing Fe30M100.weightdn_5 writing Fe30M100.weightdn_6 writing Fe30M100.weightdn_7 writing Fe30M100.weightdn_8 writing Fe30M100.weightdn_9 writing Fe30M100.weightdn_10 writing Fe30M100.weightdn_11 writing Fe30M100.weightdn_12 NK 3735