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|| 0.00 0.00 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 8 198 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 198 SIZE INCLUDING STAR MEMBERS = 2315 time in recpr: 2.9999999999999999E-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 0.54079865419976036 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 16 highest energy: 0.60559231655452206 Bandranges (emin - emax) and occupancy: band 1 -3.4580556256 -3.4388685914 0.100000D+01 band 2 -3.4259792565 -3.4063534630 0.100000D+01 band 3 -3.3712169740 -3.3507087689 0.100000D+01 band 4 -3.2490652428 -3.2274879277 0.100000D+01 band 5 -3.2174308447 -3.1953417868 0.100000D+01 band 6 -3.1925116966 -3.1700755726 0.100000D+01 band 7 -0.0749634795 0.3093004813 0.100000D+01 band 8 -0.0470516653 0.3373115838 0.100000D+01 band 9 0.2983974123 0.3851224956 0.100000D+01 band 10 0.3084149035 0.4374248973 0.100000D+01 band 11 0.3775951547 0.5436396286 0.999845D+00 band 12 0.4152666553 0.5466958975 0.999166D+00 band 13 0.4594424122 0.5666766817 0.953089D+00 band 14 0.4714840040 0.7032599497 0.804901D+00 band 15 0.4785684910 0.7066755894 0.231127D+00 band 16 0.5179851201 0.7245854280 0.118728D-01 band 17 0.5664397484 1.2193470490 0.000000D+00 band 18 0.6417075944 1.2331776420 0.000000D+00 band 19 1.0584847894 1.4989296251 0.000000D+00 band 20 1.1127767544 1.4998080859 0.000000D+00 band 21 1.2007693764 1.4995523292 0.000000D+00 band 22 1.2380999726 1.4977197888 0.000000D+00 band 23 1.2852223316 1.4988687366 0.000000D+00 band 24 1.3380222947 1.4905078760 0.000000D+00 eseper below EF 0.50000000000000000 eseper minimum gap 5.0000000000000003E-002 qtlsave setting: 1 Energy to separate semicore and valence states: -0.12496347946319060 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407986542 Fe30M001.weightdn 12 writing Fe30M001.weightdn_1 writing Fe30M001.weightdn_2 writing Fe30M001.weightdn_3 writing Fe30M001.weightdn_4 writing Fe30M001.weightdn_5 writing Fe30M001.weightdn_6 writing Fe30M001.weightdn_7 writing Fe30M001.weightdn_8 writing Fe30M001.weightdn_9 writing Fe30M001.weightdn_10 writing Fe30M001.weightdn_11 writing Fe30M001.weightdn_12 NK 1984