Re: [Wien] The magnetic structure for zinc blende non magnetic structure

2017-10-28 Thread Abderrahmane Reggad 
Thank you gavin for your answer

So my structure is ok


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Re: [Wien] The magnetic structure for zinc blende non magnetic structure

2017-10-28 Thread Abderrahmane Reggad 
Dear Delamora

I still waiting for my answer


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Re: [Wien] The magnetic structure for zinc blende non magnetic structure

2017-10-13 Thread Abderrahmane Reggad 
Sorry the link is

http://wien2k-algerien1970.blogspot.com/2016/06/structural-and-magnetic-properties-of.html

2017-10-13 8:11 GMT+02:00 Abderrahmane Reggad :

> Dear Delamora
>
> It's up to now that I start to work with the magnetic structure of the
> zinc blende one.
>
>
> - The zinc blende structure for NiS has not been studied before and I am
> studing the possibility of its existence.
>
> - In the literature, I found that the magnetic ground phase of the zinc
> blende is of type III unlike the one of the NaCl which is of type II.
>
> - I have tried to construct the magnetic structure of the zinc blende
> structure according to this link and I want to know if I am true or not.
>
> http://wien2k-algerien1970.blogspot.com/search/label/
> Magnetic%20structures?updated-max=2016-06-27T02:29:00%2B01:
> 00=20=33=false
>
> My procedure is as follows:
>
> supercell 1x1x2  P
>
> NiS-ZB-afmIII
>
> P   LATTICE,NONEQUIV. ATOMS 16
> MODE OF CALC=RELA unit=ang
>   9.524223  9.524223 19.048446 90.00 90.00 90.00
> ATOM   1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 8
> Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   2: X=0. Y=0. Z=0.5000
>   MULT= 1  ISPLIT= 8
> Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   3: X=0.5000 Y=0.5000 Z=0.
>   MULT= 1  ISPLIT= 8
> Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   4: X=0.5000 Y=0.5000 Z=0.5000
>   MULT= 1  ISPLIT= 8
> Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   5: X=0.5000 Y=0. Z=0.2500
>   MULT= 1  ISPLIT= 8
> Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   6: X=0.5000 Y=0. Z=0.7500
>   MULT= 1  ISPLIT= 8
> Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   7: X=0. Y=0.5000 Z=0.2500
>   MULT= 1  ISPLIT= 8
> Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   8: X=0. Y=0.5000 Z=0.7500
>   MULT= 1  ISPLIT= 8
> Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   9: X=0.2500 Y=0.2500 Z=0.1250
>   MULT= 1  ISPLIT= 8
> S  NPT=  781  R0=0.0001 RMT=1.8400   Z: 16.0
> LOCAL ROT MATRIX:0.000 0.000 0.000
>  0.000 0.000 0.000
>  0.000 0.000 0.000
> ATOM  10: X=0.2500 Y=0.2500 Z=0.6250
>   MULT= 1  ISPLIT= 8
> S  NPT=  781  R0=0.0001 RMT=1.8400   Z: 16.0
> LOCAL ROT MATRIX:0.000 0.000 0.000
>  0.000 0.000 0.000
>  0.000 0.000 0.000
> ATOM  11: X=0.7500 Y=0.7500 Z=0.1250
>   MULT= 1  ISPLIT= 8
> S  NPT=  781  R0=0.0001 RMT=1.8400   Z: 16.0
> LOCAL ROT MATRIX:0.000 0.000 0.000
>  0.000 0.000 0.000
>  0.000 0.000 0.000
> ATOM  12: X=0.7500 Y=0.7500 Z=0.6250
>   MULT= 1  ISPLIT= 8
> S  NPT=  781  R0=0.0001 RMT=1.8400   Z: 16.0
> LOCAL ROT MATRIX:0.000 0.000 0.000
>  0.000 0.000 0.000
>  0.000 0.000 0.000
> ATOM  13: X=0.7500 Y=0.2500 Z=0.3750
>   MULT= 1  ISPLIT= 8
> S  NPT=  781  R0=0.0001 RMT=1.8400   Z: 16.0
> LOCAL ROT MATRIX:0.000 0.000 0.000
>

Re: [Wien] The magnetic structure for zinc blende non magnetic structure

2017-10-13 Thread Abderrahmane Reggad 
Dear Delamora

It's up to now that I start to work with the magnetic structure of the zinc
blende one.


- The zinc blende structure for NiS has not been studied before and I am
studing the possibility of its existence.

- In the literature, I found that the magnetic ground phase of the zinc
blende is of type III unlike the one of the NaCl which is of type II.

- I have tried to construct the magnetic structure of the zinc blende
structure according to this link and I want to know if I am true or not.

http://wien2k-algerien1970.blogspot.com/search/label/Magnetic%20structures?updated-max=2016-06-27T02:29:00%2B01:00=20=33=false

My procedure is as follows:

supercell 1x1x2  P

NiS-ZB-afmIII

P   LATTICE,NONEQUIV. ATOMS 16
MODE OF CALC=RELA unit=ang
  9.524223  9.524223 19.048446 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0. Y=0. Z=0.5000
  MULT= 1  ISPLIT= 8
Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   3: X=0.5000 Y=0.5000 Z=0.
  MULT= 1  ISPLIT= 8
Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   4: X=0.5000 Y=0.5000 Z=0.5000
  MULT= 1  ISPLIT= 8
Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   5: X=0.5000 Y=0. Z=0.2500
  MULT= 1  ISPLIT= 8
Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   6: X=0.5000 Y=0. Z=0.7500
  MULT= 1  ISPLIT= 8
Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   7: X=0. Y=0.5000 Z=0.2500
  MULT= 1  ISPLIT= 8
Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   8: X=0. Y=0.5000 Z=0.7500
  MULT= 1  ISPLIT= 8
Ni NPT=  781  R0=0.5000 RMT=2.2500   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   9: X=0.2500 Y=0.2500 Z=0.1250
  MULT= 1  ISPLIT= 8
S  NPT=  781  R0=0.0001 RMT=1.8400   Z: 16.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
ATOM  10: X=0.2500 Y=0.2500 Z=0.6250
  MULT= 1  ISPLIT= 8
S  NPT=  781  R0=0.0001 RMT=1.8400   Z: 16.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
ATOM  11: X=0.7500 Y=0.7500 Z=0.1250
  MULT= 1  ISPLIT= 8
S  NPT=  781  R0=0.0001 RMT=1.8400   Z: 16.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
ATOM  12: X=0.7500 Y=0.7500 Z=0.6250
  MULT= 1  ISPLIT= 8
S  NPT=  781  R0=0.0001 RMT=1.8400   Z: 16.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
ATOM  13: X=0.7500 Y=0.2500 Z=0.3750
  MULT= 1  ISPLIT= 8
S  NPT=  781  R0=0.0001 RMT=1.8400   Z: 16.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
ATOM  14: X=0.7500 Y=0.2500 Z=0.8750
  MULT= 1  ISPLIT= 8
S  NPT=  781  R0=0.0001 RMT=1.8400   Z: 16.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000

Re: [Wien] The magnetic structure for zinc blende non magnetic structure

2017-09-16 Thread delamora 
If it exists then you can take an alternative path;

you have an F cell

With supercell you make a 2x2x2 cell and save it as F

In Struct Gen you add the coordinates of the Ni atoms if it is an integer then 
you put "1" in the next space after Ni, for example

the coordinates are

.75 0.0 0.25 => 1

.25 0.0 0.25 => 0.5

then SGroup will change the cell to a trigonal cel with two Ni and two S, so 
you can put Ni up and Ni dn


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora 
<delam...@unam.mx>
Enviado: sábado, 16 de septiembre de 2017 02:24:22 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] The magnetic structure for zinc blende non magnetic structure


Este remitente no superó nuestras comprobaciones de detección de fraude y es 
posible que no sea quien parece ser. Obtenga información acerca de la 
suplantación de identidad<http://aka.ms/LearnAboutSpoofing>.
Comentarios<http://aka.ms/SafetyTipsFeedback>

I searched for the NiS structure with Zincblende structure and I did not find it

Does it exist?


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Abderrahmane 
Reggad <jazai...@gmail.com>
Enviado: viernes, 15 de septiembre de 2017 04:49 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] The magnetic structure for zinc blende non magnetic structure

Dear Delamora and wien users

In a previous post about the magnetic structure of the non magnetic NaCl 
structure of NiO, Dr Delamora provided us in detail how to get this magnetic 
structure ( 
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11519.html  ).

Now I need the magnetic structure for the zinc blende phase (non magnetic 
phase) of NiS with lattic parameter a= 5.12 A.


Best regards
___
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Re: [Wien] The magnetic structure for zinc blende non magnetic structure

2017-09-16 Thread delamora 
I searched for the NiS structure with Zincblende structure and I did not find it

Does it exist?


De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Abderrahmane 
Reggad <jazai...@gmail.com>
Enviado: viernes, 15 de septiembre de 2017 04:49 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] The magnetic structure for zinc blende non magnetic structure

Dear Delamora and wien users

In a previous post about the magnetic structure of the non magnetic NaCl 
structure of NiO, Dr Delamora provided us in detail how to get this magnetic 
structure ( 
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11519.html  ).

Now I need the magnetic structure for the zinc blende phase (non magnetic 
phase) of NiS with lattic parameter a= 5.12 A.


Best regards
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] The magnetic structure for zinc blende non magnetic structure

2017-09-16 Thread delamora 
Just search for "zincblende"

I got

http://www.ilpi.com/inorganic/structures/zincblende/index.html

Structure World: Zincblende (ZnS) - 
ilpi.com<http://www.ilpi.com/inorganic/structures/zincblende/index.html>
www.ilpi.com
Everything you ever wanted to know about the ZnS (zincblende) unit cell and 
more.




De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Abderrahmane 
Reggad <jazai...@gmail.com>
Enviado: viernes, 15 de septiembre de 2017 04:49:40 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] The magnetic structure for zinc blende non magnetic structure

Dear Delamora and wien users

In a previous post about the magnetic structure of the non magnetic NaCl 
structure of NiO, Dr Delamora provided us in detail how to get this magnetic 
structure ( 
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11519.html  ).

Now I need the magnetic structure for the zinc blende phase (non magnetic 
phase) of NiS with lattic parameter a= 5.12 A.


Best regards
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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[Wien] The magnetic structure for zinc blende non magnetic structure

2017-09-15 Thread Abderrahmane Reggad 
Dear Delamora and wien users

In a previous post about the magnetic structure of the non magnetic NaCl
structure of NiO, Dr Delamora provided us in detail how to get this
magnetic structure (
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11519.html
).

Now I need the magnetic structure for the zinc blende phase (non magnetic
phase) of NiS with lattic parameter a= 5.12 A.


Best regards
___
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