[Wien] lapw2.error in big system

[翠玉 耿]

Dear all:

    I'm dealing with a big system(total atom 118,inequivalence atom 50), my program stopped at lapw2 and an error message was printed into lapw2.error: (PS: integration method, gauss with a small (0.002) broadening,RKmax=5.5,one k-point; It seems I can't get all valence eigenvalues in file.scf1 even Emax is 2.5Ry. I wonder we just can't fix so big system with wien2k. Who can kindly help me to have a test with my file.struct??? I will post my input to your mail.)

lapw2.error:
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : -4.95129 
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000 
'FERMI' - ENERGY OF UPPER BOUND : -0.35829 
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 500.00000 
'FERMI' - ADD 500.00000 
'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0001.000 
'FERMI' - NOS **************************************************

What does this mean? Besides these, there is also an abnormal information in file.output2:

LATTICE = P 
LATTICE CONSTANTS ARE = 9.4930810 42.1403050 56.0138670
NUMBER OF ATOMS IN UNITCELL = 50
MODE OF CALCULATION IS = RELA
TYPE OF COORDINATES IN DSPLIT= 
generate new recprlist
KXMAX,KYMAX,KZMAX 21, 93, 124
272432 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L)
nwav1,kn 299997, 272432
KVEC( 1) = 0 0 0 0.0000 1
.......
KVEC(272432) = -5 -24 -117 14.0000 4
SIZE INCLUDING STAR MEMBERS = ******
time in recpr: 3733.1900000000001
BZ-integration with TETRA-program. icor=: 1
call eord...
call dos...

 Best regards


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