Salem voila un exemple pour construire une supercell dans ce cas j’ai utilisé un matériau binaire LuS 2 atomes Lu et S et je veux crée une supercell de 8 atomes.
tayeb@ubuntu:~/Calcul/LuX/Elect$ cd LuS j’ouvre mon fichier LuS
tayeb@ubuntu:~/Calcul/LuX/Elect/LuS$ x supercell j’exécute le programme supercell
Program generates supercell from a WIEN struct file.
Filename of struct file: je le donne le nom de mon fichier struct qui est dans ce cas LuS.struct
LuS.struct
Number of cells in x direction:
1
Number of cells in y direction:
1
Number of cells in z direction:
1
Optional shift all atoms by the same amount (fractional coordinates).
Please enter x shift:
0
Please enter y shift:
0
Please enter z shift:
0
Current structure has lattice type F
Enter your target lattice type: (P,B)
Target lattice type will be P
Add vacuum in x-direction for surface-slab [bohr]:
0
Add vacuum in y-direction for surface-slab [bohr]:
0
Add vacuum in z-direction for surface slab [bohr]:
0
Supercell generated sucessfully.
Stored in struct file: LuS_super.struct
You may need to replace an atom by an impurity or distort the positions, ....
0.0u 0.0s 1:28.52 0.0% 0+0k 1472+16io 8pf+0w
seddiktayeb@ubuntu:~/Calcul/LuX/Elect/LuS$ gedit LuS_super.struct pour voir ma nouvelle struct
et voila mon struct avec 4 atomes de Lu et 4 atomes de S
Title
P LATTICE,NON*****. ATOMS 8
MODE OF CALC=RELA unit=ang
10.144054 10.144054 10.144054 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Lu NPT= 781 R0=0.00001000 RMT= 2.4500 Z: 71.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Lu NPT= 781 R0=0.00001000 RMT= 2.4500 Z: 71.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 2
Lu NPT= 781 R0=0.00001000 RMT= 2.4500 Z: 71.0
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=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
Lu NPT= 781 R0=0.00001000 RMT= 2.4500 Z: 71.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 5: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
S NPT= 781 R0=0.00010000 RMT= 2.0300 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 6: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 2
S NPT= 781 R0=0.00010000 RMT= 2.0300 Z: 16.0
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=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 2
S NPT= 781 R0=0.00010000 RMT= 2.0300 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 8: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
S NPT= 781 R0=0.00010000 RMT= 2.0300 Z: 16.0
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