[Wien] Error Calculating Bi Surface Bands

[Peter Blaha]

First of all, please check your convergence (grep :DIS case.scf)
Is it converging or diverging ?

Second: I'm not sure if it matters, but remove the line
 >  0   -4.97      0.005       atom number,e-lo,de (case.in1), repeat NX
from your inso file (You specified correctly "0" RLOs, so this line 
should not be there).

Did you run without -so before ? Usually this should be the first step.

Your error ocured for atom 44 ? Why do you have all 60 atoms 
non-equivalent ? I'd expect some symmetry ?
Ad I do not understand either why a 10 layer cell has 60 atoms ?


Matthew Xia schrieb:
> 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.
> MX
> 
> 
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