Utilisateur WIEN2K - الصفحة 3

tayeb_m · 2012-08-01, 13:39

Salem, a mon avis le programme supercell est utilisé dans le cas de calcul des matériaux antiferromagnétique ou dans le cas du dopage ainsi que pour étudier les propriétés d’un alliage et l’effet de présence d’un défaut cristallin dans les matériaux, donc sa dépend vous qu’es que vous voulez faire comme étude.

rachchem · 2012-08-02, 19:38

For most (simple) supercells you can start with the regular case.struct file and use the "supercell" program (x supercell) to generate the supercell-struct file.

For more complicated cases we also provide an octave-based program "structeditor", which is a very powerful and flexible tool to manipulate strcutures (for more info read the UG).

However, when you construct supercells, it is usually NOT possible just to double the cells and leave all atoms at their ideal and *****alent positions. This would lead to large multiplicities (e.g. in big supercells even more than 48 atoms could be "*****alent" and of course there is NO SPACEGROUP corresponding to this type of cell, since they all can be reduced by translation symmetry.

So during setup, you have at lest to:

displace (at least one) atoms, or
change one of the atoms to a different type (usually you do supercells for impurities,... so put the impurity into the cell), or
set at least for one atom-name a special label (A label means an name like "Cr1", "Cr2" or "O 4", where in the 3rd position is a number. This indicates to WIEN2k that these atoms should be non-*****alent.).

Then run init_lapw

nn and sgroup determine which atoms are still *****alent (if nn does not agree with sgroup in the first place, you may have to "label" non-*****alent atoms (see above). If you now rerun nn, you may get another (better) list of non-*****alent positions.
symmetry: determines proper symmetry operations and rot.matrices,...
Check if your case.inst file is still valid (when the number of non-*****alent atoms has changed, probably not). Generate a proper case.inst file (either using "instgen_lapw" or simply by deleting case.inst) and rerun init_lapw.

Note, that WIEN always preserves symmetry. So when you want to allow certain relaxations around an impurity, it might be necessary to displace some atoms by hand to break the high symmetry and allow such relaxations.

physique22 · 2012-08-03, 00:39

اقتباس:

المشاركة الأصلية كتبت بواسطة rachchem

For most (simple) supercells you can start with the regular case.struct file and use the "supercell" program (x supercell) to generate the supercell-struct file.

For more complicated cases we also provide an octave-based program "structeditor", which is a very powerful and flexible tool to manipulate strcutures (for more info read the UG).

However, when you construct supercells, it is usually NOT possible just to double the cells and leave all atoms at their ideal and *****alent positions. This would lead to large multiplicities (e.g. in big supercells even more than 48 atoms could be "*****alent" and of course there is NO SPACEGROUP corresponding to this type of cell, since they all can be reduced by translation symmetry.

So during setup, you have at lest to:

displace (at least one) atoms, or
change one of the atoms to a different type (usually you do supercells for impurities,... so put the impurity into the cell), or
set at least for one atom-name a special label (A label means an name like "Cr1", "Cr2" or "O 4", where in the 3rd position is a number. This indicates to WIEN2k that these atoms should be non-*****alent.).

Then run init_lapw

nn and sgroup determine which atoms are still *****alent (if nn does not agree with sgroup in the first place, you may have to "label" non-*****alent atoms (see above). If you now rerun nn, you may get another (better) list of non-*****alent positions.
symmetry: determines proper symmetry operations and rot.matrices,...
Check if your case.inst file is still valid (when the number of non-*****alent atoms has changed, probably not). Generate a proper case.inst file (either using "instgen_lapw" or simply by deleting case.inst) and rerun init_lapw.

Note, that WIEN always preserves symmetry. So when you want to allow certain relaxations around an impurity, it might be necessary to displace some atoms by hand to break the high symmetry and allow such relaxations.

salam
mais hadi raha kayna fi site de wien 2k nass haba explication facile mashi copier et coller

rachchem · 2012-08-04, 02:49

اقتباس:

المشاركة الأصلية كتبت بواسطة physique22

salam
mais hadi raha kayna fi site de wien 2k nass haba explication facile mashi copier et coller

بارك الله فيك أختنا و شكرا على الملاحظة فقد تقبلتها بصدر رحب فكلنا نتعلم و أنا كما نوهت في مشاركاتي الأولى جديد في هذا المجال، فلا تبخلي علينا بنصحك و علمك

tayeb_m · 2012-08-03, 01:34

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

physique22 · 2012-08-03, 02:09

اقتباس:

المشاركة الأصلية كتبت بواسطة tayeb_m

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

oui c'est c a tayeb exactement par détail

braveheart280 · 2013-02-10, 16:13

اقتباس:

المشاركة الأصلية كتبت بواسطة physique22

oui c'est c a tayeb exactement par détail

salem, esqu'ont peux utiliser ce programme supercell sous l'interface graphique du wien2K ???

oussama1250 · 2012-09-06, 13:07

Merci frère pour cette fenètre

j'ai un question

comment faire un calcule LDA+U en utilisant wien2k avec tout les détailles svp

merci d'avance

tayeb_m · 2012-09-09, 23:27

اقتباس:

المشاركة الأصلية كتبت بواسطة oussama1250

Merci frère pour cette fenètre

j'ai un question

comment faire un calcule LDA+U en utilisant wien2k avec tout les détailles svp

merci d'avance

Salem, par la https://www.djelfa.info/vb/showthread.php?t=999441&page=6

habieb · 2012-11-06, 13:58

Essalamo Alaikom
je besoin de connetre les proprieté optique dans un ****l avec wien2k
merci

habieb · 2012-11-06, 14:00

Essalamo Alaikom
je besoin de connaître les propriété optique dans un métal avec wien2k
merci

Algerien1970 · 2012-11-27, 22:04

Salam alikom

je suis nouveau en Wien2k

je fais partie des éléments de l'université de tiaret et je travail sur un sujet qui utilise le wien2k et puisque mon encadreur est spécialiste en expérimentation je me débrouille seul

après un long round et des va et viens entre plusieurs universités j'étais obligé de compter sur moi et chercher sur le net pour enfin arriver à installer le wien2k en suivant les étapes proposées par le monsieur RACHCHEM

et j'ai un ami qui est entrain de soutenir son mémoire qui m'a aidé à calculer la strucure électronique et l'optimisation de volume en utilisant le w2web
il me reste comment calculer le DOS et la densité électronique et les propriétés optiques en utilisant le w2web

redarena · 2012-11-28, 22:37

salem
je suis doctorant et je vient juste de commencer ma bibliographie sur wien2k
merci pour toute information, ma 1 ere question est: quelle la meilleure distribution pour le wien est que c debian ou ubuntu
tres ravi de voir votre réponse

souadia zohra · 2016-07-26, 13:38

salam 3laikoum

souadia zohra · 2016-08-06, 22:04

[salam 3laikoum