[Wien] Wrong Gap Size in Spin Orbit Bandstructure of Bi
Matthew Xia
xiay at princeton.edu
Mon Oct 29 22:34:07 CET 2007
Hello Wien Users,
Thank you Professor Blaha for clarifying my mistake last time. My bands
for Bi now have no ghost bands. However, there is still another problem:
while the calculated bands without spin orbit coupling agrees very well with
literature and tight binding, the bands with spin orbit coupling do not.
Specifically, the gaps generated by the coupling are up to 1eV, while it
should be in the order of 100meV at most. I did not see any error messages
in any of the files. Is this problem just intrinsic in LAPW? Could someone
please suggest some ways of solving this?
Below are some excerpts from my SCF file:
LATTICE = R
:POT : POTENTIAL OPTION 11
:LAT : LATTICE CONSTANTS= 8.56651 8.56651 22.29254
:VOL : UNIT CELL VOLUME = 472.25526
MODE OF CALCULATION IS = RELA
NON-SPINPOLARIZED CALCULATION
:IFFT : FFT-parameters: 60 60 60 Factor: 2.00
ATOMNUMBER= 1 Bi1 VCOUL-ZERO = 0.35486E+00
:EFG001: EFG = -2.92033 *10**21 V /
m**2
V20 TOT/SRF= -2.52908 -0.00761
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
1.46016 0.00000 0.00000 1.46016 0.00000
0.00000
0.00000 1.46016 0.00000 0.00000 1.46016
0.00000
0.00000 0.00000 -2.92033 0.00000 0.00000 -
2.92033
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG001: ANGLE WITH OLD X-AXIS = 0.0
:ETA001: ASYMM. ETA = 0.00000
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF001: 1.ATOM 593.175 0.000 0.000
593.175
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1593937E-02
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1593937E-02
:DEN : DENSITY INTEGRALS = -32806.265933 (Ry)
ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000
ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
:VZERO:v0,v0c,v0x -0.64029 0.00000 -0.64029 v5,v5c,v5x -0.64029
0.00000 -0.64029
:VZERY:v0,v0c,v0x -0.64029 0.00000 -0.64029 v5,v5c,v5x -0.64029
0.00000 -0.64029
:VZERX:v0,v0c,v0x -0.24677 0.44887 -0.69564 v5,v5c,v5x 0.22004
0.81573 -0.59569
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Bi1
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 2)= -1.3250 E(BOTTOM)= -1.390 E(TOP)= -1.260
APW+lo
E( 2)= 0.3000
LOCAL ORBITAL
E( 0)= -0.3550 E(BOTTOM)= -0.960 E(TOP)= 0.250
APW+lo
E( 0)= 0.3000
LOCAL ORBITAL
E( 1)= 0.3000
APW+lo
K= 0.05000 0.05000 0.05000 1
:RKM : MATRIX SIZE 146LOs: 30 RKM= 6.85 WEIGHT= 2.00 PGR:
EIGENVALUES ARE:
-1.3309847 -1.3309847 -1.3196393 -1.3196393 -1.3181696
-1.3049557 -1.3039549 -1.3039549 -1.2956279 -1.2956279
-0.6251791 -0.2110869 0.2321272 0.2503279 0.2503279
0.5198846 0.5532551 0.5532551 0.7327748 0.7638024
0.7638024 0.8032257 0.8193770 0.9275624 0.9275624
1.5555104 1.5555104 1.6375409 1.6571598 1.7645236
1.7645236 1.8323071 1.8323071 1.9128318 1.9989815
1.9989815 2.0398082 2.0398082 2.0633305 2.1501748
2.1969131 2.2729155 2.2946144 2.2946144 2.3590988
2.4213668 2.4213668 2.5670585 2.5865098 2.6005748
2.6555594 2.6555594 2.7026249 2.7026249 2.7986725
2.8004596 2.8004596 2.8121182 2.8453685 2.8453685
2.8801347 2.9202620 2.9202620 2.9388306 2.9388306
3.0762951 3.0840931 3.0840931 3.1030846
********************************************************
NUMBER OF K-POINTS: 110
0.0 0.0 angle (M,z), angle (M,x) deg
SPIN-ORBIT EIGENVALUES:
K= 0.05000 0.05000 0.05000 1
MATRIX SIZE= 138 WEIGHT= 2.00
EIGENVALUES ARE:
-1.4466660 -1.4466660 -1.4459445 -1.4459445 -1.4417597
-1.4417597 -1.4413669 -1.4413669 -1.2355764 -1.2355764
-1.2343088 -1.2343088 -1.2338909 -1.2338909 -1.2182602
-1.2182602 -1.2178334 -1.2178334 -1.2172540 -1.2172540
-0.6252053 -0.6252053 -0.2111877 -0.2111877 0.1418635
0.1418635 0.2834755 0.2834755 0.2989124 0.2989124
0.4303757 0.4303757 0.5770090 0.5770090 0.6026985
0.6026985 0.7329113 0.7329113 0.7626778 0.7626778
0.7678184 0.7678184 0.8048384 0.8048384 0.8205883
0.8205883 0.9274553 0.9274553 0.9289315 0.9289315
********************************************************
My .in1 file is:
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 -1.53 0.010 CONT 1
2 0.30 0.000 CONT 1
0 -0.74 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 3.5 19 emin/emax/nband #red
and my .inso file is:
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
Thank you.
Sincerely yours,
Matthew Xia
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20071029/a58097e9/attachment.html
More information about the Wien
mailing list