[Wien] [SPAM?] Supercell/surface construction
Peter Blaha
peter.blaha at tuwien.ac.at
Thu May 25 15:38:55 CEST 2023
Please, read the usersguide.
It says, that R (rhombohedral) cells will be first converted into H
(hexagonal cells, which is 3x bigger and corresponds to the conventional
(not the primitive) cell.
When you run supercell again with the new struct file, you can form a
cell with more layers and add some vacuum.
PS: A vacuum of 60 Ang is nonsense. Use 30 bohr for the vacuum.
Am 25.05.2023 um 09:22 schrieb Burhan Ahmed:
>
> Dear Sir,
>
> I am running wien2k_23.2 on a i7 machine having 8 cores with ubuntu as
> OS along with intel oneapi compiler.
>
> I am trying to construct a surface structure of 6 quintuple layers of
> Bi2Te3 Topological insulator having space group 166-R3m with vacuum of
> 60 ang. Whenever I execute the x supercell/supercell command and
> completes the mentioned steps, I got the super_structure, but the when
> I visualizes it , it shows the same structure and also number of atoms
> increases but the atoms in the unit cell remains the same.
>
> The case.struct is
>
> Bi2Te3
>
> R 3 166_R-3m
>
> RELA
>
> 8.208428 8.208428 56.784881 90.000000 90.000000120.000000
>
> ATOM -1: X=0.39917337 Y=0.39917337 Z=0.39917337
>
> MULT= 2 ISPLIT= 4
>
> -1: X=0.60082663 Y=0.60082663 Z=0.60082663
>
> Bi1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.00000
>
> 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
>
> MULT= 1 ISPLIT= 4
>
> Se1 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.00000
>
> 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM -3: X=0.21434733 Y=0.21434733 Z=0.21434733
>
> MULT= 2 ISPLIT= 4
>
> -3: X=0.78565267 Y=0.78565267 Z=0.78565267
>
> Se2 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.00000
>
> 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> 12 NUMBER OF SYMMETRY OPERATIONS
>
> -1 0 0 0.00000000
>
> 0-1 0 0.00000000
>
> 0 0-1 0.00000000
>
> 1
>
> -1 0 0 0.00000000
>
> 0 0-1 0.00000000
>
> 0-1 0 0.00000000
>
> 2
>
> 0-1 0 0.00000000
>
> -1 0 0 0.00000000
>
> 0 0-1 0.00000000
>
> 3
>
> 0 0-1 0.00000000
>
> -1 0 0 0.00000000
>
> 0-1 0 0.00000000
>
> 4
>
> 0-1 0 0.00000000
>
> 0 0-1 0.00000000
>
> -1 0 0 0.00000000
>
> 5
>
> 0 0-1 0.00000000
>
> 0-1 0 0.00000000
>
> -1 0 0 0.00000000
>
> 6
>
> 0 0 1 0.00000000
>
> 0 1 0 0.00000000
>
> 1 0 0 0.00000000
>
> 7
>
> 0 1 0 0.00000000
>
> 0 0 1 0.00000000
>
> 1 0 0 0.00000000
>
> 8
>
> 0 0 1 0.00000000
>
> 1 0 0 0.00000000
>
> 0 1 0 0.00000000
>
> 9
>
> 0 1 0 0.00000000
>
> 1 0 0 0.00000000
>
> 0 0 1 0.00000000
>
> 10
>
> 1 0 0 0.00000000
>
> 0 0 1 0.00000000
>
> 0 1 0 0.00000000
>
> 11
>
> 1 0 0 0.00000000
>
> 0 1 0 0.00000000
>
> 0 0 1 0.00000000
>
> 12
>
> And the case_super.struct is
>
> Bi2Te3
>
> H LATTICE,NONEQUIV. ATOMS 9
>
> MODE OF CALC=RELA unit=
>
> 8.208428 8.208428 56.784881 90.000000 90.000000120.000000
>
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.39917337
>
> MULT= 2 ISPLIT= 4
>
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.60082663
>
> Bi NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM 2: X=0.33333333 Y=0.66666667 Z=0.06584004
>
> MULT= 2 ISPLIT= 4
>
> ATOM 2: X=0.33333333 Y=0.66666667 Z=0.26749330
>
> Bi NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM 3: X=0.66666667 Y=0.33333333 Z=0.73250670
>
> MULT= 2 ISPLIT= 4
>
> ATOM 3: X=0.66666667 Y=0.33333333 Z=0.93415996
>
> Bi NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM 4: X=0.00000000 Y=0.00000000 Z=0.00000000
>
> MULT= 1 ISPLIT= 4
>
> Se NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM 5: X=0.33333333 Y=0.66666667 Z=0.66666667
>
> MULT= 1 ISPLIT= 4
>
> Se NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM 6: X=0.66666667 Y=0.33333333 Z=0.33333333
>
> MULT= 1 ISPLIT= 4
>
> Se NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM 7: X=0.00000000 Y=0.00000000 Z=0.21434733
>
> MULT= 2 ISPLIT= 4
>
> ATOM 7: X=0.00000000 Y=0.00000000 Z=0.78565267
>
> Se NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM 8: X=0.33333333 Y=0.66666667 Z=0.88101400
>
> MULT= 2 ISPLIT= 4
>
> ATOM 8: X=0.33333333 Y=0.66666667 Z=0.45231934
>
> Se NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM 9: X=0.66666667 Y=0.33333333 Z=0.54768066
>
> MULT= 2 ISPLIT= 4
>
> ATOM 9: X=0.66666667 Y=0.33333333 Z=0.11898600
>
> Se NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> 0 NUMBER OF SYMMETRY OPERATIONS
>
> Please help me in this issue.
>
> Regards
>
> Burhan Ahmed
>
> *Research Scholar, AUS *
>
>
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--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
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