[Wien] Error Calculating Bi Surface Bands

[Matthew Xia]

Hello Wien Users,
 Many thanks first to the forum for providing guidance to the wien package.
I am interested in calculating the surface state of Bi, using a 1x1x10
supercell (10 bilayers) with a 5x5x1 k-mesh.  After initializing the
calculation and accepting the geometry offered by nn, I ran the scf with
spin orbit coupling. The calculation ran for 21 iterations, until at the end
of the 22nd the calculation stopped:
* cycle 22 (Fri Dec  7 14:45:49 EST 2007) (19/19 to go)

>   lapw0 (14:45:49) 228.126u 1.693s 3:56.95 96.9% 0+0k 0+0io 24pf+0w
>   lapw1  -c   (14:49:47) 9935.601u 146.192s 7:40:52.37 36.4% 0+0k 0+0io
640167pf+0w
>   lapwso  -c (22:30:44) 2084.313u 31.731s 1:26:14.72 40.8% 0+0k 0+0io
117209pf+0w
>   lapw2 -c -so   (23:57:03) 1310.015u 166.919s 31:28.94 78.1% 0+0k 0+0io
4578pf+0w

>   stop error
*
Tha lapw2.error reads:* 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
*

and the end of scf2 file reads:    *QTL-B VALUE .EQ. **********   in Band of
energy   -4.74977   ATOM=   44   L=  0
   Check for ghostbands or EIGENVALUES BELOW XX messages
   Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!
:WARN : QTL-B value eq.*******  in Band of energy  -4.74977   ATOM=   44
L=  0
:WARN : You should change the E-parameter in case.in1 or use -in1new switch

*I  have used the same RMT values and energy-parameters before to do bulk
calculations with the Bi unit cell, and that calculation has ran well
without any problems. My in1 file reads:
*WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 2   -1.54      0.010 CONT...
0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       3.0  519   emin/emax/nband #red
*And my inso file reads:
*WFFIL
 4  1  0                      llmax,ipr,kpot
 -10.0000   1.50000           emin,emax (output energy window)
   1.  1.  1.                 direction of magnetization (lattice vectors)
 0                           number of atoms for which RLO is added
 0   -4.97      0.005       atom number,e-lo,de (case.in1), repeat NX times
 0 0 0 0 0                    number of atoms for which SO is switch off;
atoms

*The SCF file reads, for the last iteration as:
   ---------
*:ITE001:  1. ITERATION

:NATO :   60 INDEPENDEND AND   60 TOTAL ATOMS IN UNITCELL
              LATTICE                      = H
:POT  : POTENTIAL OPTION   13
:LAT  : LATTICE CONSTANTS=  8.56991  8.56991227.25225
:VOL  : UNIT CELL VOLUME =   14454.10292
       MODE OF CALCULATION IS       = RELA
       NON-SPINPOLARIZED CALCULATION
:IFFT  : FFT-parameters:   36   36  900 Factor: 1.00
       ATOMNUMBER=  1 Bi1        VCOUL-ZERO =  0.21765E+00
:EFG001:                        EFG         =    -0.00400   *10**21  V /
m**2

OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
          E( 2)=   -1.2200   E(BOTTOM)=   -1.400   E(TOP)=   -1.040
             APW+lo
          E( 2)=    0.3000
             LOCAL ORBITAL
          E( 0)=   -0.7300   E(BOTTOM)=   -1.090   E(TOP)= -200.000
             APW+lo
          E( 0)=    0.3000
             LOCAL ORBITAL
          E( 1)=    0.3000
             APW+lo

       K=   0.00000   0.00000   0.00000            1
:RKM  : MATRIX SIZE 6227LOs: 900  RKM= 6.98  WEIGHT= 1.00  PGR:
       EIGENVALUES ARE:
        -1.3853569   -1.3853569   -1.3817454   -1.3817454   -1.3808292
        - 1.3808292   -1.3783348   -1.3783348   -1.3762158   -1.3762158
        -1.3741646   -1.3741646   -1.3729990   -1.3707902   ....

*Could someone please suggest where the problem might be? Any guidance will
be much appreciated.

Thank you.


**
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20071209/42f297f9/attachment.html