Re: [Wien] Query about Kgen for tetragonal system

2018-07-17 Thread Nacir GUECHI 
I opened the struct file with Xcrysden and I found that the primitive cell has 
a=b=c. Now, I am convinced for 10x10x10 k-points. 
Thank you very much for your reply.

**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le mardi 17 juillet 2018 à 14:19:02 UTC+1, t...@theochem.tuwien.ac.at 
 a écrit :  
 
 Hi,

kgen generates the k-points for the primitive cell, which has a=b=c
in your case (open your struct file with xcrysden and press F3 to
see the primitive cell).

F. Tran

> thank you for reply.
> my query is: why the same number 10 in the plane and out-plane?
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[Wien] Query about Kgen for tetragonal system

2018-07-17 Thread tran 

Hi,

kgen generates the k-points for the primitive cell, which has a=b=c
in your case (open your struct file with xcrysden and press F3 to
see the primitive cell).

F. Tran


thank you for reply.
my query is: why the same number 10 in the plane and out-plane?

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Re: [Wien] Query about Kgen for tetragonal system

2018-07-17 Thread Nacir GUECHI 
thank you for reply.
my query is: why the same number 10 in the plane and out-plane?

**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le mardi 17 juillet 2018 à 13:58:59 UTC+1, Laurence Marks 
 a écrit :  
 
 The general approach is to increase the k-mesh until the results converge 
"adequately". I deliberately added quotes, as everything depends upon what you 
are trying to do! I don't know for certain, but I would wonder about whether +U 
or -eece is needed for the Fe -- in which case your are obtaining converged 
results to a not so good model if you just use PBE or PBEsol (for instance).
On Tue, Jul 17, 2018 at 7:42 AM, Nacir GUECHI  wrote:

For a tetragonal system: RbFe2As2 (a=b=7.407923 Bohr,  c= 29.324817Bohr), it 
has a space group 139_I4/mmm. Notice that it has a primitive cell. The Kgen 
(wien2k 18.1, wien2k 17.1, wien2k 14.2) for 1000 k-points produces:
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)length 
of reciprocal lattice vectors: 0.875 0.875 1.199 9.001 9.001 12.342Shift of 
k-mesh allowed. Do you want to shift: (0=no, 1=shift)99 k-points generated, 
ndiv= 10x10x10.Is the mesh 10x10x10 reasonable?  (I used a CASTEP code and it 
gives 3 different divisions).In attached you will find case.struct.
Thanks for help.





** 
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université duDr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ- setif.dz/L.E.S.I.M.S/



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: 
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, 
www.cfw.org/100-percentCo-Editor, Acta Cryst 
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Re: [Wien] Query about Kgen for tetragonal system

2018-07-17 Thread Laurence Marks 
The general approach is to increase the k-mesh until the results converge
"adequately". I deliberately added quotes, as everything depends upon what
you are trying to do! I don't know for certain, but I would wonder about
whether +U or -eece is needed for the Fe -- in which case your are
obtaining converged results to a not so good model if you just use PBE or
PBEsol (for instance).

On Tue, Jul 17, 2018 at 7:42 AM, Nacir GUECHI  wrote:

> For a tetragonal system: RbFe2As2 ( a=b=7.407923 Bohr,  c= 29.324817Bohr),
> it has a space group 139_I4/mmm. Notice that it has a primitive cell. The
> Kgen (wien2k 18.1, wien2k 17.1, wien2k 14.2) for 1000 k-points produces:
> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> length of reciprocal lattice vectors: 0.875 0.875 1.199 9.001 9.001 12.342
> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> 99 k-points generated, ndiv= *10x10x10.*
> Is the mesh 10x10x10 reasonable?  (I used a CASTEP code and it gives 3
> different divisions).
> In attached you will find case.struct.
>
> Thanks for help.
>
>
>
>
>
>
>
> *** Nacir GUECHI *
> *Dr. Physique de la matière solide.*
> *Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa
> ,
>  Algeria (www.univ-media.dz).*
> *Laboratoire d'études des surfaces et interfaces des matériaux solides
> (L.E.S.I.M.S), université Sétif1 (Algeria)*
> *http://laboratoires.univ-setif.dz/L.E.S.I.M.S/
> *
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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[Wien] Query about Kgen for tetragonal system

2018-07-17 Thread Nacir GUECHI 
For a tetragonal system: RbFe2As2 ( a=b=7.407923 Bohr,  c= 29.324817Bohr), it 
has a space group 139_I4/mmm. Notice that it has a primitive cell. The Kgen 
(wien2k 18.1, wien2k 17.1, wien2k 14.2) for 1000 k-points produces:
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)length 
of reciprocal lattice vectors: 0.875 0.875 1.199 9.001 9.001 12.342Shift of 
k-mesh allowed. Do you want to shift: (0=no, 1=shift)99 k-points generated, 
ndiv= 10x10x10.Is the mesh 10x10x10 reasonable?  (I used a CASTEP code and it 
gives 3 different divisions).In attached you will find case.struct.
 Thanks for help.





**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/

RbFe2As2.struct
Description: Binary data
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