[Wien] Trigonal LAO StructGen problem
Luigi Maduro - TNW
L.A.Maduro at tudelft.nl
Tue Mar 1 17:21:00 CET 2022
Hi everyone,
I'm trying to create a unit cell of LaAlO3 in the R3-c space group (167) using the parameters found in the materials research project
https://materialsproject.org/materials/mp-2920/
However, filling in the lattice parameters, angles, and relative atomic coordinates found in the above resource gives me an error of
"cell parameters are not consistent with space group" and I cannot go further with the calculations.
I saved the structure anyway, and the case.struct file has the following structure
---------------------------------------------------------------------------------------------------------------------
Title
R LATTICE,NONEQUIV.ATOMS: 10 167_R-3c
MODE OF CALC=RELA unit=ang
10.191297 10.191297 10.191297 60.223000 60.223000 60.223000
ATOM -1: X=0.22222222 Y=0.52777778 Z=0.61111111
MULT= 1 ISPLIT= 8
La NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 57.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.00000000 Y=0.25000000 Z=0.50000000
MULT= 1 ISPLIT= 8
La NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 57.000
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Al NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.000
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 4: X=0.11111111 Y=0.38888889 Z=0.55555556
MULT= 1 ISPLIT= 8
Al NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.000
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 5: X=0.93463704 Y=0.64869629 Z=0.30065185
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 6: X=0.35620741 Y=0.06045926 Z=0.61437037
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 7: X=0.19934814 Y=0.38398519 Z=0.70260741
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 8: X=0.80065186 Y=0.61601481 Z=0.29739259
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 9: X=0.64379259 Y=0.93954074 Z=0.38562963
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 10: X=0.06536296 Y=0.35130371 Z=0.69934815
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.000
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0 NUMBER OF SYMMETRY OPERATIONS
---------------------------------------------------------------------------------------------------------------------
I am not sure as how to continue. I have a feeling something is wrong with the lattice vector angles that I tried to use (60.223 for all three angles).
Any help will be highly appreciated!
Kind regards,
Luigi Maduro
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220301/d1f92ae8/attachment-0001.htm>
More information about the Wien
mailing list