[Wien] Ghost Bands in Slab Calculation
Robert Laskowski
rolask at theochem.tuwien.ac.at
Tue Oct 2 22:24:41 CEST 2012
c lattice parameter seems to be a bit too large
On Tuesday, October 02, 2012 19:45:44 Quinn Gibson wrote:
> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
Dr Robert Laskowski
Vienna University of Technology, Institute of Materials Chemistry,
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. ++43 1 58801 165303 Fax +43 1 58801 15698
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