[Wien] Ghost Band and Spin Orbit Coupling Band Calculation for Bi
Matthew Xia
xiay at princeton.edu
Sat Oct 27 00:20:22 CEST 2007
Hello Wien Users,
I have posted some questions before on the forum about a problem I've been
having in getting the correct band structure of Bi, taking into account
spin-orbit. Without spin orbit coupling the SCF converges very nicely, and
the corresponding band structure looks correct. However, after I put in the
SO the resulting band structure is off by several eVs, with the addition of
many ghost bands in the low energy area. The procedure I used was (all
through w2web):
initso
run_lapw -so
x lapw1 -band
x lapwso
x spaghetti.
After going through the files, I found an error message in .scf2:
QTL-B VALUE .EQ. 10.47804 in Band of energy - 0.41098 ATOM= 1
L= 0
Most likely no ghostbands, but adjust Energy-parameters or use -in1new
:WARN : QTL-B value eq. 10.48 in Band of energy -0.41098 ATOM= 1
L= 0
:WARN : You should change the E-parameter in case.in1 or use -in1new switch
And also in .scf:
:ITE080: 80. ITERATION
---------
:NATO : 1 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL
SUBSTANCE:
Bi
LATTICE = R
:POT : POTENTIAL OPTION 13
: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 = 0.21513E+00
:EFG001: EFG = - 1.53571 *10**21 V /
m**2
V20 TOT/SRF= -1.32997 -0.00333
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
0.76786 0.00000 0.00000 0.76786 0.00000
0.00000
0.00000 0.76786 0.00000 0.00000 0.76786
0.00000
0.00000 0.00000 - 1.53571 0.00000 0.00000 -
1.53571
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 638.383 0.000 0.000 -
638.383
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1363935E-02
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1363935E-02
:DEN : DENSITY INTEGRALS = -33188.583041 (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 - 0.52534 0.00000 -0.52534 v5,v5c,v5x -0.52534
0.00000 -0.52534
:VZERY:v0,v0c,v0x -0.52534 0.00000 -0.52534 v5,v5c,v5x -0.52534
0.00000 - 0.52534
:VZERX:v0,v0c,v0x -0.33851 0.26811 -0.60663 v5,v5c,v5x -0.06717
0.46085 -0.52802
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Bi1
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 2)= -0.1700 E(BOTTOM)= - 0.360 E(TOP)= 0.020
APW+lo
E( 2)= 0.3000
LOCAL ORBITAL
E( 0)= 0.1200 E(BOTTOM)= -0.660 E(TOP)= 0.900
APW+lo
E( 0)= 0.0005
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:
-0.4106008 -0.2248095 -0.2248095 -0.1990911 -0.1990911
-0.1972398 -0.1132902 -0.1053402 -0.1053402 -0.0790426
-0.0790426 0.2221233 0.3902385 0.4176217 0.4176217
0.6946178 0.7236864 0.7249391 0.7249391 0.8138934
0.8557083 0.8557083 0.9123181 1.0734300 1.0734300
1.6118069 1.6118069 1.6974122 1.8054132 1.8605886
1.8605886 1.9831581 1.9831581 2.0456323 2.1117763
2.1117763 2.2090826 2.2090826 2.2516513 2.2673514
2.3173559 2.3952378 2.3952378 2.4165511 2.4623928
2.4770960 2.4770960 2.5534038 2.6654239 2.6654239
2.6758456 2.7499461 2.7794123 2.7879459 2.7879459
2.8609063 2.8609063 2.9093091 2.9367524 2.9367524
2.9973414 3.0675987 3.0675987 3.1607611 3.1607611
3.1626438 3.2016070 3.2016070 3.3103052
********************************************************
NUMBER OF K-POINTS: 110
0.0 0.0 angle (M,z), angle (M,x) deg
RELATIVISTIC LOs:
on atom 1 e( 1 )= -5.82749999999998
SPIN-ORBIT EIGENVALUES:
K= 0.05000 0.05000 0.05000 1
MATRIX SIZE= 150 WEIGHT= 2.00
EIGENVALUES ARE:
-5.8257559 -5.8253744 -5.8245165 - 5.8241350 -3.2827295
-3.2825076 -3.2819354 -3.2817976 -3.2815757 -3.2811225
-3.2803820 -3.2795692 -0.4105841 -0.4105841 -0.2629474
-0.2629474 -0.2604524 -0.2604524 -0.2526100 -0.2526100
-0.2503525 -0.2503525 -0.1507602 -0.1507602 -0.1087296
- 0.1087295 -0.0995931 -0.0995931 -0.0554644 -0.0554644
-0.0529689 -0.0529689 -0.0488590 -0.0488590 0.2221748
0.2221751 0.3502867 0.3502903 0.4424264 0.4424298
0.4641082 0.4641102 0.6621771 0.6621804 0.7122195
0.7122199 0.7509970 0.7509991 0.7635048 0.7635063
0.8133581 0.8133582 0.8491332 0.8491333 0.8691713
0.8691713 0.9148027 0.9148030 1.0743300 1.0743301
1.0751390 1.0751390
********************************************************
:....
Energy to separate low and high energystates: - 0.46058
:NOE : NUMBER OF ELECTRONS = 30.000
:FER : F E R M I - ENERGY(TETRAH.M.)= -0.08337
:POS001: AT.NR <http://at.nr/>. -1 POSITION = 0.23410 0.23410 0.23410
MULTIPLICITY = 2
LMMAX 12
LM= 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
:CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.050341
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
:QTL001: 0.7833 6.1203 7.1315 0.0101 2.0379 4.0824 0.0000 1.4745 2.8540
2.8029 0.0000 0.0000
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low
E-f-low
:EPL001: 0.0000 10.0000 5.9880 -4.1280 0.0002 -3.3783 0.0002 -
3.3556
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH001: 0.7833 -0.2519 0.1323 -0.1858 7.1313 -0.1850 0.0099 -
0.1785
:VZZ001: EFG INSIDE SPHERE 1 = -1.538461 UP TO R = 2.89000
:CHA : TOTAL CHARGE INSIDE UNIT CELL = 30.000000
:SUM : SUM OF EIGENVALUES = -53.004016544
QTL-B VALUE .EQ. 10.44115 in Band of energy -0.41058 ATOM= 1
L= 0
Most likely no ghostbands, but adjust Energy-parameters or use -in1new
:WARN : QTL-B value eq. 10.44 in Band of energy -0.41058 ATOM= 1
L= 0
:WARN : You should change the E-parameter in case.in1 or use -in1new switch
I have increased energy parameter of the L=0 level in atom 1 to 5, but that
doesn't seem to solve the problem.
My .in1 file is given by:
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 1
2 0.30 0.000 CONT 1
0 -0.73 0.010 CONT 1
0 5 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
I have also tried to change the magnitization direction, which doesn't help
either. My .inso file is given by:
WFFIL
4 1 0 llmax,ipr,kpot
-10.0000 1.50000 emin,emax (output energy window)
1. 1. 1. direction of magnetization (lattice vectors)
1 number of atoms for which RLO is added
1 -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
Could someone please give me some suggestions as to how to solve this
problem. Are there any mistakes in any of the files?
Thank you.
Sincerely yours,
Matthew Xia
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