Re: [Wien] Query about Kgen for tetragonal system

[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

[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

[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

[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

[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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[Wien] wien2k_18.2

[Peter Blaha]

Dear wien uses,

I've made a new release, which contain all the bug fixes discussed so 
far for version 18.1.


It is a minor update and upgrade from 18.1 is only necessary if you are 
using


gfortran (lapw1 + iterative diag)
pes
nlvdw
3ddens

For details see http://www.wien2k.at/reg_user/updates

Regards
--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Reg: How to change the Oxidation state of an element in a compound

[pachineela rambabu]

Dear Prof. Laurence,
 thank you very much for the reply.

thanks,

On Tue, Jul 17, 2018 at 4:17 PM, Laurence Marks 
wrote:

> Some of the cobaltites (+Sr) have Co in between 2+ and 3+; maybe some of
> the nickelates as well.
>
> N.B., you had a a typo; Ca 3+ is impossible in compounds.
>
> _
> 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
>
> On Tue, Jul 17, 2018, 3:52 AM pachineela rambabu 
> wrote:
>
>> Dear Dr. Victor,
>>  I am looking for the bandstructure of a compound in
>> which the mixed valence state exists  for an element between +2 and +3
>> states. Now I want to find the bandstructure for both +2 and +3 states,
>> that is why I asked the question in the forum.
>>
>> thanks,
>>
>>
>> On Tue, Jul 17, 2018 at 1:10 PM, Víctor Luaña Cabal <
>> vic...@fluor.quimica.uniovi.es> wrote:
>>
>>> * pachineela rambabu  [2018-07-17 09:35:49 +0530]:
>>> > Dear Users,
>>> > I am working on CaCdGe compound. I want to do the
>>> > calculation with Ca in 2+ and 3+ oxidation states. How to get 3+ from
>>> > Wien2k.
>>>
>>> Rambabu,
>>>
>>> Solid state is made of neutral molecules. In gas phase you can think of a
>>> +3 charged molecule. In a solid that's not realistic. You must design or
>>> determine a crystalline structure in which the oxidation state of the
>>> atom
>>> you want to study appears. Even your language "How to get 3+ from Wien2k"
>>> makes the spine tremble. Have you received any kind of instruction on
>>> solid state?
>>>
>>> May I recommend you a nice book on the subject?
>>>
>>> Richard M. Martin, "Electronic structure", basic theory and practical
>>> methods, (Cambridge University Press, 2004)
>>>
>>>
>>> Good luck,
>>> Víctor Luaña
>>> --
>>> .  . One should not treat others in ways that one would not like
>>>/ `' \to be treated
>>>   /(o)(o)\   (Golden rule of ethics)
>>>  /`. \/ .'\
>>> /   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
>>> |  \'`'`/  | term you like"
>>> |  |'`'`|  |  --Largo Caballero (socialist, spanish president in the
>>> exile,
>>>  \/`'`'`'\/   shortly before dying)
>>> ==(((==)))===+ A person is slave of his
>>> words
>>> ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
>>> ! Departamento de Química Física y Analítica !
>>> ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of
>>> morals
>>> ! e-mail:! prevent you from doing
>>> what is
>>> ! phone: +34-984080927fax: +34-985103125 ! right."
>>> ++ -- Salvor Hardin,
>>> "Foundation"
>>>  GroupPage: >> 
>>> >
>>>  Articles:  >> 
>>> >
>>>  git-hub:   >> 
>>> >
>>>  ORCID: -0003-4585-4627; RID: H-2045-2015
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> 
>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
>>> wien@zeus.theochem.tuwien.ac.at/index.html
>>> 
>>>
>>
>>
>>
>> --
>> *P. Rambabu*
>> PhD Scholor
>> Physics, IIT Hyderabad
>> Mobile: 9074508220.
>>
>
> ___
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> 

Re: [Wien] Reg: How to change the Oxidation state of an element in a compound

[Laurence Marks]

Some of the cobaltites (+Sr) have Co in between 2+ and 3+; maybe some of
the nickelates as well.

N.B., you had a a typo; Ca 3+ is impossible in compounds.

_
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

On Tue, Jul 17, 2018, 3:52 AM pachineela rambabu  wrote:

> Dear Dr. Victor,
>  I am looking for the bandstructure of a compound in
> which the mixed valence state exists  for an element between +2 and +3
> states. Now I want to find the bandstructure for both +2 and +3 states,
> that is why I asked the question in the forum.
>
> thanks,
>
>
> On Tue, Jul 17, 2018 at 1:10 PM, Víctor Luaña Cabal <
> vic...@fluor.quimica.uniovi.es> wrote:
>
>> * pachineela rambabu  [2018-07-17 09:35:49 +0530]:
>> > Dear Users,
>> > I am working on CaCdGe compound. I want to do the
>> > calculation with Ca in 2+ and 3+ oxidation states. How to get 3+ from
>> > Wien2k.
>>
>> Rambabu,
>>
>> Solid state is made of neutral molecules. In gas phase you can think of a
>> +3 charged molecule. In a solid that's not realistic. You must design or
>> determine a crystalline structure in which the oxidation state of the atom
>> you want to study appears. Even your language "How to get 3+ from Wien2k"
>> makes the spine tremble. Have you received any kind of instruction on
>> solid state?
>>
>> May I recommend you a nice book on the subject?
>>
>> Richard M. Martin, "Electronic structure", basic theory and practical
>> methods, (Cambridge University Press, 2004)
>>
>>
>> Good luck,
>> Víctor Luaña
>> --
>> .  . One should not treat others in ways that one would not like
>>/ `' \to be treated
>>   /(o)(o)\   (Golden rule of ethics)
>>  /`. \/ .'\
>> /   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
>> |  \'`'`/  | term you like"
>> |  |'`'`|  |  --Largo Caballero (socialist, spanish president in the
>> exile,
>>  \/`'`'`'\/   shortly before dying)
>> ==(((==)))===+ A person is slave of his
>> words
>> ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
>> ! Departamento de Química Física y Analítica !
>> ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of
>> morals
>> ! e-mail:! prevent you from doing
>> what is
>> ! phone: +34-984080927fax: +34-985103125 ! right."
>> ++ -- Salvor Hardin,
>> "Foundation"
>>  GroupPage: > 
>> >
>>  Articles:  > 
>> >
>>  git-hub:   > 
>> >
>>  ORCID: -0003-4585-4627; RID: H-2045-2015
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> 
>>
>
>
>
> --
> *P. Rambabu*
> PhD Scholor
> Physics, IIT Hyderabad
> Mobile: 9074508220.
>
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Re: [Wien] Reg: How to change the Oxidation state of an element in a compound

[pachineela rambabu]

Dear Dr. Victor,
 I am looking for the bandstructure of a compound in
which the mixed valence state exists  for an element between +2 and +3
states. Now I want to find the bandstructure for both +2 and +3 states,
that is why I asked the question in the forum.

thanks,


On Tue, Jul 17, 2018 at 1:10 PM, Víctor Luaña Cabal <
vic...@fluor.quimica.uniovi.es> wrote:

> * pachineela rambabu  [2018-07-17 09:35:49 +0530]:
> > Dear Users,
> > I am working on CaCdGe compound. I want to do the
> > calculation with Ca in 2+ and 3+ oxidation states. How to get 3+ from
> > Wien2k.
>
> Rambabu,
>
> Solid state is made of neutral molecules. In gas phase you can think of a
> +3 charged molecule. In a solid that's not realistic. You must design or
> determine a crystalline structure in which the oxidation state of the atom
> you want to study appears. Even your language "How to get 3+ from Wien2k"
> makes the spine tremble. Have you received any kind of instruction on
> solid state?
>
> May I recommend you a nice book on the subject?
>
> Richard M. Martin, "Electronic structure", basic theory and practical
> methods, (Cambridge University Press, 2004)
>
>
> Good luck,
> Víctor Luaña
> --
> .  . One should not treat others in ways that one would not like
>/ `' \to be treated
>   /(o)(o)\   (Golden rule of ethics)
>  /`. \/ .'\
> /   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
> |  \'`'`/  | term you like"
> |  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
>  \/`'`'`'\/   shortly before dying)
> ==(((==)))===+ A person is slave of his
> words
> ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
> ! Departamento de Química Física y Analítica !
> ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of
> morals
> ! e-mail:! prevent you from doing
> what is
> ! phone: +34-984080927fax: +34-985103125 ! right."
> ++ -- Salvor Hardin,
> "Foundation"
>  GroupPage: 
>  Articles:  
>  git-hub:   
>  ORCID: -0003-4585-4627; RID: H-2045-2015
>
> ___
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> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
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>



-- 
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
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Re: [Wien] Reg: How to change the Oxidation state of an element in a compound

[Víctor Luaña Cabal]

* pachineela rambabu  [2018-07-17 09:35:49 +0530]:
> Dear Users,
> I am working on CaCdGe compound. I want to do the
> calculation with Ca in 2+ and 3+ oxidation states. How to get 3+ from
> Wien2k.

Rambabu,

Solid state is made of neutral molecules. In gas phase you can think of a
+3 charged molecule. In a solid that's not realistic. You must design or
determine a crystalline structure in which the oxidation state of the atom
you want to study appears. Even your language "How to get 3+ from Wien2k"
makes the spine tremble. Have you received any kind of instruction on
solid state?

May I recommend you a nice book on the subject?

Richard M. Martin, "Electronic structure", basic theory and practical
methods, (Cambridge University Press, 2004)


Good luck,
Víctor Luaña
--
.  . One should not treat others in ways that one would not like
   / `' \to be treated
  /(o)(o)\   (Golden rule of ethics)
 /`. \/ .'\  
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===+ A person is slave of his words
! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of morals
! e-mail:! prevent you from doing what is
! phone: +34-984080927fax: +34-985103125 ! right." 
++ -- Salvor Hardin, "Foundation"
 GroupPage: 
 Articles:  
 git-hub:   
 ORCID: -0003-4585-4627; RID: H-2045-2015

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