Dear colleagues,
I'm having a problem calculating the absolute EFG tensor orientations of
BaAl4 in its original structure (spacegroup 139), a supercell (spacegroup
123, a' = 2a) and in its original structure with no symmetry (P1). While the
resulting EFG orientations are comparable and seem to make sense for the
original structure and the equivalent cell in P1, EFG orientations obtained
from supercell calculations turn out to point in quite different directions.
In SG-139 Vzz points along the crystallographic c-axis for both of the two
inequivalent Aluminum sites. In SG-123 however, two different orientations
of Vzz are found for the Aluminum atoms, one pointing along and one
perpendicular to the c-axis. I've experienced this behaviour for quite a few
different structures and lattices besides BaAl4. It is always the supercell
calclulations showing the ,wrong' EFG directions. I attached two files to
this email, each showing the last iteration step from the scf file for the
original structure (SG_139.txt) and the superstructure (SG_123.txt). I would
appreciate it a lot if anyone could help me figure out what I'm doing wrong.
Thanks in advance,
best regards,
Alex Korthaus
:ITE026: 26. ITERATION
---------
:NATO : 10 INDEPENDENT AND 40 TOTAL ATOMS IN UNITCELL
SUBSTANCE: BaAl4
LATTICE = P
:POT : POTENTIAL OPTION 13
:LAT : LATTICE CONSTANTS= 17.23903 17.23903 21.29721 1.571 1.571 1.571
:VOL : UNIT CELL VOLUME = 6329.19029
MODE OF CALCULATION IS = RELA
NON-SPINPOLARIZED CALCULATION
:IFFT : FFT-parameters: 144 144 180 Factor: 2.00
ATOMNUMBER= 1 Al VCOUL-ZERO = 0.37835E+00
:EFG001: EFG = -2.06020 *10**21 V / m**2
V20 TOT/SRF= 0.89209 0.01404
V22 TOT/SRF= -1.54515 -0.02432
V22M TOT/SRF= -0.00002 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-2.06020 -0.00002 0.00000 -2.06020 0.00000 0.00000
-0.00002 1.03011 0.00000 0.00000 1.03011 0.00000
0.00000 0.00000 1.03009 0.00000 0.00000 1.03009
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 = 0.00001
ATOMNUMBER= 2 Al VCOUL-ZERO = 0.37835E+00
:EFG002: EFG = -2.06023 *10**21 V / m**2
V20 TOT/SRF= 0.89203 0.01404
V22 TOT/SRF= -1.54522 -0.02432
V22M TOT/SRF= 0.00002 -0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-2.06023 0.00002 0.00000 -2.06023 0.00000 0.00000
0.00002 1.03021 0.00000 0.00000 1.03021 0.00000
0.00000 0.00000 1.03003 0.00000 0.00000 1.03003
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
-0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG002: ANGLE WITH OLD X-AXIS = 0.0
:ETA002: ASYMM. ETA = 0.00009
ATOMNUMBER= 3 Al VCOUL-ZERO = 0.37162E+00
:EFG003: EFG = -0.62549 *10**21 V / m**2
V20 TOT/SRF= -0.54169 0.03177
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
0.31275 0.00000 0.00000 0.31275 0.00000 0.00000
0.00000 0.31275 0.00000 0.00000 0.31275 0.00000
0.00000 0.00000 -0.62549 0.00000 0.00000 -0.62549
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG003: ANGLE WITH OLD X-AXIS = 0.0
:ETA003: ASYMM. ETA = 0.00000
ATOMNUMBER= 4 Al VCOUL-ZERO = 0.37162E+00
:EFG004: EFG = -0.62550 *10**21 V / m**2
V20 TOT/SRF= -0.54170 0.03177
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
0.31275 0.00000 0.00000 0.31275 0.00000 0.00000
0.00000 0.31275 0.00000 0.00000 0.31275 0.00000
0.00000 0.00000 -0.62550 0.00000 0.00000 -0.62550
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG004: ANGLE WITH OLD X-AXIS = 0.0
:ETA004: ASYMM. ETA = 0.00000
ATOMNUMBER= 5 Al VCOUL-ZERO = 0.37162E+00
:EFG005: EFG = -0.62549 *10**21 V / m**2
V20 TOT/SRF= -0.54169 0.03177
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
0.31275 0.00000 0.00000 0.31275 0.00000 0.00000
0.00000 0.31274 0.00000 0.00000 0.31274 0.00000
0.00000 0.00000 -0.62549 0.00000 0.00000 -0.62549
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG005: ANGLE WITH OLD X-AXIS = 0.0
:ETA005: ASYMM. ETA = 0.00001
ATOMNUMBER= 6 Al VCOUL-ZERO = 0.37162E+00
:EFG006: EFG = -0.62552 *10**21 V / m**2
V20 TOT/SRF= 0.27086 -0.01588
V22 TOT/SRF= -0.46914 0.02751
V22M TOT/SRF= -0.00002 -0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-0.62552 -0.00002 0.00000 -0.62552 0.00000 0.00000
-0.00002 0.31276 0.00000 0.00000 0.31276 0.00000
0.00000 0.00000 0.31276 0.00000 0.00000 0.31276
MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG006: ANGLE WITH OLD X-AXIS = 0.0
:ETA006: ASYMM. ETA = 0.00000:ITE008: 8. ITERATION
---------
:NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL
SUBSTANCE: BaAl4
LATTICE = B
:POT : POTENTIAL OPTION 13
:LAT : LATTICE CONSTANTS= 8.62944 8.62944 21.32557 1.571 1.571 1.571
:VOL : UNIT CELL VOLUME = 794.02767
MODE OF CALCULATION IS = RELA
NON-SPINPOLARIZED CALCULATION
:IFFT : FFT-parameters: 72 72 180 Factor: 2.00
ATOMNUMBER= 1 Ba1 VCOUL-ZERO = 0.65356E-01
:EFG001: EFG = 3.09895 *10**21 V / m**2
V20 TOT/SRF= 2.68377 0.01202
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
-1.54948 0.00000 0.00000 -1.54948 0.00000 0.00000
0.00000 -1.54948 0.00000 0.00000 -1.54948 0.00000
0.00000 0.00000 3.09895 0.00000 0.00000 3.09895
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
ATOMNUMBER= 2 Al1 VCOUL-ZERO = 0.33104E+00
:EFG002: EFG = -2.04873 *10**21 V / m**2
V20 TOT/SRF= -1.77425 -0.03119
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
1.02437 0.00000 0.00000 1.02437 0.00000 0.00000
0.00000 1.02437 0.00000 0.00000 1.02437 0.00000
0.00000 0.00000 -2.04873 0.00000 0.00000 -2.04873
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG002: ANGLE WITH OLD X-AXIS = 0.0
:ETA002: ASYMM. ETA = 0.00000
ATOMNUMBER= 3 Al2 VCOUL-ZERO = 0.32767E+00
:EFG003: EFG = -0.60535 *10**21 V / m**2
V20 TOT/SRF= -0.52425 0.02464
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
0.30267 0.00000 0.00000 0.30267 0.00000 0.00000
0.00000 0.30267 0.00000 0.00000 0.30267 0.00000
0.00000 0.00000 -0.60535 0.00000 0.00000 -0.60535
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG003: ANGLE WITH OLD X-AXIS = 0.0
:ETA003: ASYMM. ETA = 0.00000_______________________________________________
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