[Wien] help Required

Wed Jul 4 08:14:38 CEST 2012

Dear Wien Users and Developers,
i am encountered with QTL-B error. Althought UG has that covered in FAQ , there is slight confusion i'm facingthe case.scf2 has 
Energy to separate low and high energystates:   -0.38613:NOE  : NUMBER OF ELECTRONS          = 212.000:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.45195
while the QTL-B error has the line: with negative value of Energy
 QTL-B VALUE .EQ.   30.11787 in Band of energy  -3.28095  ATOM=    7  L=  2
Inspection of case.in1c gives me this line, where the default energy parameter is positive as well as Fermi energy. it seems it has found the E (Top) & E(bottom).
:E2_0007: E( 2)=    0.1875   E(BOTTOM)=   -0.035   E(TOP)=    0.410
the case discussed in UG has all the energy values having same sign but in this case, i'm confused.
one more thing, the structure has reduced symmetry & this Atom 7 is Mn as are Atom # 5, 6 & 8. but i only get problem for this Mn and not for any other. the values in case.in1c are same for all the four Mn ions. 
please help me ,
Regards,M. Arshad Farhan

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