[Wien] Ghost Bands in Slab Calculation
Fecher, Gerhard
fecher at uni-mainz.de
Tue Oct 2 22:15:07 CEST 2012
Ask Leslie what i tought her about 2/3
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Quinn Gibson [qgibson at Princeton.EDU]
Gesendet: Dienstag, 2. Oktober 2012 21:45
An: wien at zeus.theochem.tuwien.ac.at
Cc: Leslie M. Schoop
Betreff: [Wien] Ghost Bands in Slab Calculation
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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