Running LAPW2 on 16 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 1.00 1.00 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 8 227 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 227 SIZE INCLUDING STAR MEMBERS = 2315 time in recpr: 0.0000000000000000 BZ-integration with TETRA-program. icor=: 0 Equal occupancy of degenerate states, tol=: 0.1E-05 call eord... call dos... ILOOP 1 ILOOP 2 FERMI ENERGY AT 0.56097654581289291 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 16 highest energy: 0.57861342015725303 Bandranges (emin - emax) and occupancy: band 1 -3.4359851639 -3.4168455091 0.100000D+01 band 2 -3.4061996563 -3.3861750882 0.100000D+01 band 3 -3.3489728873 -3.3281659086 0.100000D+01 band 4 -3.2276268215 -3.2061033936 0.100000D+01 band 5 -3.1996111794 -3.1765165178 0.100000D+01 band 6 -3.1703914835 -3.1475964969 0.100000D+01 band 7 -0.0557129073 0.3269981266 0.100000D+01 band 8 -0.0279615723 0.3587677737 0.100000D+01 band 9 0.3157339928 0.4018794495 0.100000D+01 band 10 0.3301136725 0.4569673908 0.100000D+01 band 11 0.4012589573 0.5632474024 0.999855D+00 band 12 0.4322633868 0.5649783942 0.998529D+00 band 13 0.4792520747 0.5914734705 0.947604D+00 band 14 0.4903386054 0.7254091432 0.804628D+00 band 15 0.4964760602 0.7278031061 0.235317D+00 band 16 0.5374035591 0.7445473777 0.140663D-01 band 17 0.5848141589 1.2456716867 0.000000D+00 band 18 0.6607832283 1.2523832875 0.000000D+00 band 19 1.0789401085 1.4999728571 0.000000D+00 band 20 1.1297424558 1.4999906576 0.000000D+00 band 21 1.2198446798 1.4999628988 0.000000D+00 band 22 1.2576001377 1.4999935310 0.000000D+00 band 23 1.3055723554 1.4999904010 0.000000D+00 band 24 1.3584489201 1.4997862615 0.000000D+00 eseper below EF 0.50000000000000000 eseper minimum gap 5.0000000000000003E-002 qtlsave setting: 1 Energy to separate semicore and valence states: -0.10571290725856819 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5609765458 Fe90M-111.weightup 16 writing Fe90M-111.weightup_1 writing Fe90M-111.weightup_2 writing Fe90M-111.weightup_3 writing Fe90M-111.weightup_4 writing Fe90M-111.weightup_5 writing Fe90M-111.weightup_6 writing Fe90M-111.weightup_7 writing Fe90M-111.weightup_8 writing Fe90M-111.weightup_9 writing Fe90M-111.weightup_10 writing Fe90M-111.weightup_11 writing Fe90M-111.weightup_12 writing Fe90M-111.weightup_13 writing Fe90M-111.weightup_14 writing Fe90M-111.weightup_15 writing Fe90M-111.weightup_16 NK 62790