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 TEMP.-SMEARING WITH 0.00100 Ry sum over weight(k) (after renom.) = 2.00000 emin = -3.43599 emax = 2.02279 -S / Kb = -0.04695207 Kb * T = 0.00100000 -T*Entr = -0.00002348 Chem Pot = 0.56097668 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 0.999815D+00 band 12 0.4322633868 0.5649783942 0.998442D+00 band 13 0.4792520747 0.5914734705 0.947360D+00 band 14 0.4903386054 0.7254091432 0.804174D+00 band 15 0.4964760602 0.7278031061 0.235946D+00 band 16 0.5374035591 0.7445473777 0.142636D-01 band 17 0.5848141589 1.2456716867 0.317633D-14 band 18 0.6607832283 1.2523832875 0.145988D-46 band 19 1.0789401085 1.4999728571 0.666630-228 band 20 1.1297424558 1.4999906576 0.971073-252 band 21 1.2198446798 1.4999628988 0.605789-290 band 22 1.2576001377 1.4999935310 0.791730-308 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(FERMI-SM.)= 0.5609766759 Fe90M-111.weightdn 16 writing Fe90M-111.weightdn_1 writing Fe90M-111.weightdn_2 writing Fe90M-111.weightdn_3 writing Fe90M-111.weightdn_4 writing Fe90M-111.weightdn_5 writing Fe90M-111.weightdn_6 writing Fe90M-111.weightdn_7 writing Fe90M-111.weightdn_8 writing Fe90M-111.weightdn_9 writing Fe90M-111.weightdn_10 writing Fe90M-111.weightdn_11 writing Fe90M-111.weightdn_12 writing Fe90M-111.weightdn_13 writing Fe90M-111.weightdn_14 writing Fe90M-111.weightdn_15 writing Fe90M-111.weightdn_16 NK 62790