[Wien] Ghost Bands in Slab Calculation

Quinn Gibson qgibson at Princeton.EDU
Tue Oct 2 21:45:44 CEST 2012


Hello,

We are two graduate students trying to run a surface state calculation on the material Bi4Se3.
We're running Wien2K version 11 through W2Web on a machine running Scientific Linux.

We created a 2D slab which maintains inversion symmetry. This resulted in the following struct file:

blebleble                                                                      
H   LATTICE,NONEQUIV.ATOMS: 31164_P-3m1                                        
MODE OF CALC=RELA unit=bohr                                                    
  8.186294  8.186294393.879398 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.86108250
          MULT= 2          ISPLIT= 4
      -1: X=0.00000000 Y=0.00000000 Z=0.13891750
Bi1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.66666700 Y=0.33333300 Z=0.89816550
          MULT= 2          ISPLIT= 4
      -2: X=0.33333300 Y=0.66666700 Z=0.10183450
Bi2        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.66666700 Y=0.33333300 Z=0.92602750
          MULT= 2          ISPLIT= 4
      -3: X=0.33333300 Y=0.66666700 Z=0.07397250
Bi3        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.33333300 Y=0.66666700 Z=0.96311150
          MULT= 2          ISPLIT= 4
      -4: X=0.66666700 Y=0.33333300 Z=0.03688850
Bi4        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.33333300 Y=0.66666700 Z=0.99097350
          MULT= 2          ISPLIT= 4
      -5: X=0.66666700 Y=0.33333300 Z=0.00902650
Bi5        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.00000000 Y=0.00000000 Z=0.02805650
          MULT= 2          ISPLIT= 4
      -6: X=0.00000000 Y=0.00000000 Z=0.97194350
Bi6        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.00000000 Y=0.00000000 Z=0.05591850
          MULT= 2          ISPLIT= 4
      -7: X=0.00000000 Y=0.00000000 Z=0.94408150
Bi7        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.66666700 Y=0.33333300 Z=0.09300250
          MULT= 2          ISPLIT= 4
      -8: X=0.33333300 Y=0.66666700 Z=0.90699750
Bi8        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -9: X=0.66666700 Y=0.33333300 Z=0.12086350
          MULT= 2          ISPLIT= 4
      -9: X=0.33333300 Y=0.66666700 Z=0.87913650
Bi9        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -10: X=0.33333300 Y=0.66666700 Z=0.37913750
          MULT= 2          ISPLIT= 4
     -10: X=0.66666700 Y=0.33333300 Z=0.62086250
Bi10       NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -11: X=0.33333300 Y=0.66666700 Z=0.40699950
          MULT= 2          ISPLIT= 4
     -11: X=0.66666700 Y=0.33333300 Z=0.59300050
Bi11       NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -12: X=0.00000000 Y=0.00000000 Z=0.44408550
          MULT= 2          ISPLIT= 4
     -12: X=0.00000000 Y=0.00000000 Z=0.55591450
Bi12       NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -13: X=0.00000000 Y=0.00000000 Z=0.47194350
          MULT= 2          ISPLIT= 4
     -13: X=0.00000000 Y=0.00000000 Z=0.52805650
Bi13       NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -14: X=0.66666700 Y=0.33333300 Z=0.50902750
          MULT= 2          ISPLIT= 4
     -14: X=0.33333300 Y=0.66666700 Z=0.49097250
Bi14       NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -15: X=0.66666700 Y=0.33333300 Z=0.53688850
          MULT= 2          ISPLIT= 4
     -15: X=0.33333300 Y=0.66666700 Z=0.46311150
Bi15       NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -16: X=0.33333300 Y=0.66666700 Z=0.57397350
          MULT= 2          ISPLIT= 4
     -16: X=0.66666700 Y=0.33333300 Z=0.42602650
Bi16       NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -17: X=0.33333300 Y=0.66666700 Z=0.60183450
          MULT= 2          ISPLIT= 4
     -17: X=0.66666700 Y=0.33333300 Z=0.39816550
Bi17       NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -18: X=0.00000000 Y=0.00000000 Z=0.91875450
          MULT= 2          ISPLIT= 4
     -18: X=0.00000000 Y=0.00000000 Z=0.08124550
Se1        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -19: X=0.00000000 Y=0.00000000 Z=0.41875450
          MULT= 2          ISPLIT= 4
     -19: X=0.00000000 Y=0.00000000 Z=0.58124550
Se2        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -20: X=0.33333300 Y=0.66666700 Z=0.43505450
          MULT= 2          ISPLIT= 4
     -20: X=0.66666700 Y=0.33333300 Z=0.56494550
Se3        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -21: X=0.66666700 Y=0.33333300 Z=0.45135550
          MULT= 2          ISPLIT= 4
     -21: X=0.33333300 Y=0.66666700 Z=0.54864450
Se4        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -22: X=0.33333300 Y=0.66666700 Z=0.04864450
          MULT= 2          ISPLIT= 4
     -22: X=0.66666700 Y=0.33333300 Z=0.95135550
Se5        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -23: X=0.33333300 Y=0.66666700 Z=0.93505450
          MULT= 2          ISPLIT= 4
     -23: X=0.66666700 Y=0.33333300 Z=0.06494550
Se6        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -24: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Se7        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -25: X=0.33333300 Y=0.66666700 Z=0.51630150
          MULT= 2          ISPLIT= 4
     -25: X=0.66666700 Y=0.33333300 Z=0.48369850
Se8        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -26: X=0.00000000 Y=0.00000000 Z=0.88641150
          MULT= 2          ISPLIT= 4
     -26: X=0.00000000 Y=0.00000000 Z=0.11358850
Se9        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -27: X=0.33333300 Y=0.66666700 Z=0.12989050
          MULT= 2          ISPLIT= 4
     -27: X=0.66666700 Y=0.33333300 Z=0.87010950
Se10       NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -28: X=0.33333300 Y=0.66666700 Z=0.01630150
          MULT= 2          ISPLIT= 4
     -28: X=0.66666700 Y=0.33333300 Z=0.98369850
Se11       NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -29: X=0.66666700 Y=0.33333300 Z=0.37010950
          MULT= 2          ISPLIT= 4
     -29: X=0.33333300 Y=0.66666700 Z=0.62989050
Se12       NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -30: X=0.00000000 Y=0.00000000 Z=0.61358950
          MULT= 2          ISPLIT= 4
     -30: X=0.00000000 Y=0.00000000 Z=0.38641050
Se13       NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -31: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
Se14       NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
       2
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       3
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       4
 1-1 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       5
-1 0 0 0.00000000
-1 1 0 0.00000000
 0 0-1 0.00000000
       6
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       7
 0 1 0 0.00000000
-1 1 0 0.00000000
 0 0-1 0.00000000
       8
 1-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       9
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      10
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      11
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
      12

When we start the SCF cycle, we at first get an error in LAPW0:
Error in LAPW0
 'SETFF1' - ifft too small in xcpot3
 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3                    
 'SETFF1' - KKK=   0   0   1                                                   
 'SETFF1' - IIx=   0   0   1                                                   
 'SETFF1' - IFFT=  32****   2       

We managed to fix this error with the help of the FAQ by changing the last line of the in0_std file to -1 -1 -1 2.00. 

After this, the calculation successfully goes through one cycle, but then crashes in the second cycle giving the following error:

Error in LAPW2
 'l2main' - QTL-B.GT.15., Ghostbands, check scf files

We tried changing the overall energy parameter in the .in1 file to something about 0.2 Ry below the fermi energy, but we ended up getting the same error.

The .scf1 file tells us that atoms number 4,5, and 6 are creating ghost bands. These atoms have the following parameters:
   ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Bi4       
:e__0004: OVERALL ENERGY PARAMETER IS   -0.6600
          OVERALL BASIS SET ON ATOM IS LAPW
:E2_0004: E( 2)=   -0.1720   E(BOTTOM)=   -0.172   E(TOP)= -200.000
             APW+lo
:E2_0004: E( 2)=   -0.6600
             LOCAL ORBITAL
:E0_0004: E( 0)=   -1.9860   E(BOTTOM)=   -3.102   E(TOP)=   -0.870
             APW+lo
:E0_0004: E( 0)=   -0.6600
             LOCAL ORBITAL
:E1_0004: E( 1)=   -0.6600
             LAPW
The fermi energy in our system from .scf2 is -0.46959. We've tried changing the energy parameters in different ways but nothing works. Please help! Thank you very much!


Regards,

Quinn and Leslie



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