[Wien] Trigonal LAO StructGen problem
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Mar 1 17:27:40 CET 2022
Wien2k is very special (and unlogical) for rhombohedral lattices.
You have to specify :
R lattice
the hexagonal lattice parameter !!! (see UG how to convert from
rhombohedral to hexagonal parameter)
the rhombohedral positions
So in essence you must convert the lattice parameters.
Alternatively, you could download the cif file from the database and
convert it using x cif2struct
Regards
Am 01.03.2022 um 17:21 schrieb Luigi Maduro - TNW:
> 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/
> <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
>
>
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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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