[Wien] Isolated Atomic Calculation - all time error

[Konstantin Nefedev]

Dear all, I have a lot of quations with (dummy) very simple task of
ONE ISOLATED ATOM CARBON

spin polarizated for nonmagnetic atom - OK!

But now I have the next error stop in first cycle!

content of uplapw1.error

'SELECT' - no energy limits found for L=
1
 'SELECT' - E-bottom -200.00000   E-top  747.52200


What does it mean?


The content of *.scf2dn  file


:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5

       GAUSS-SMEARING WITH    0.00500 Ry

         BANDENERGY CORRECTION:  0.000000
         Bandranges (emin - emax):
        Energy to separate semicore and valencestates:  -0.45236


:NOE  : NUMBER OF ELECTRONS          =   4.000

:FER  : F E R M I - ENERGY(GAUSS-.M.)=  -0.38226

:POS001: AT.NR.   1 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY =  1

       LMMAX  5
       LM=   0 0  4 0  4 4  6 0  6 4

:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     1.094188
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G
:QTL001: 1.0942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low
:EPL001:  0.9682 -2.4787    0.0000 10.0000    0.0000 10.0000    0.0000
10.0000
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi

:EPH001:  0.1260 -0.4024    0.0000 10.0000    0.0000 10.0000    0.0000
10.0000

:CHA  : TOTAL CHARGE INSIDE UNIT CELL =       2.000000

:SUM  : SUM OF EIGENVALUES =             -2.881104

   QTL-B VALUE .EQ. **********   in Band of energy   -2.47875   ATOM=    1
L=  0
    Check for ghostbands or EIGENVALUES BELOW XX messages
    Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!



Accordenly with  Stefaan's recomendation the content of *.in1 file

WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0   -0.78      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    -2.47875      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.0      emin/emax window

Why error agein now?



Regards,

Konstantin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070716/c571ef32/attachment.html