date:20151105

Re: [Wien] Type II AFM MnO

2015-11-05 Thread Manish Jain


Thank you Elias and Dr. Tran for the prompt replies and the help!

Regards,
Manish


On Thu, 5 Nov 2015, t...@theochem.tuwien.ac.at wrote:


Hi,

This is MnO.struct which corresponds to AFM II.
In xcrysden you can increase the number of units shown
on the screen with Shift-n.

Xcrysden can also write the lattice vectors (in file .xsf with
"Save XSF Structure").

F. Tran

On Thu, 5 Nov 2015, Manish Jain wrote:



 Dear WIEN2K Users,

 Does Wien2K write the lattice vectors out to a file somewhere?

 I am trying to calculate the AFM II rock-salt structure of MnO. However,
 as MnO has several AFM configurations possible, I would like to be able to
 check which one of the attached structure files corresponds to which
 configuration. Unfortunately mere visualization of the struct file with
 xcryden does not help much as I would like to transform all the lattice
 vectors to (pseudo-) cubic supercells and then visualize the structures.

 Could you please tell me where to look for the lattice vectors in the
 output files?

 Thanks for all your help.

 Regards,
 Manish

 --
 Manish Jain
 Assistant Professor
 Department of Physics
 Indian Institute of Science
 Bangalore KA 560 012
 India

 email: mj...@physics.iisc.ernet.in
 Phone: +91 80 2293 2858
 web  : http://www.physics.iisc.ernet.in/~mjain
 --
 This message has been scanned for viruses and
 dangerous content by MailScanner, and is
 believed to be clean.



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Re: [Wien] Type II AFM MnO

2015-11-05 Thread Manish Jain


Thanks for the suggestion. No I did not change the atom to Fe.

As you point out, AFM II shows AFM ordering along FCC (111) planes. 
However, it is hard to see what the ordering in each structure is because 
the lattice vectors are not cubic. A  simple way to see the ordering is to 
take the two structures lattice vectors and transform them to simple 
cubic lattice vectors (with more atoms than in the primitive cell). In 
that case it is easier to visualize what the ordering is in that 
structure. Namely, whether all the Mn1 and Mn2 atoms are segregated to 
different (111) planes or not. This is what I had in mind. For this, I 
just needed the lattice vectors and positions of the atoms in terms of 
the lattice vectors.


Regards,
Manish



On Thu, 5 Nov 2015, delamora wrote:


Have you changed Mn2 by Fe? so you would see different color for Mn1 and Mn2, 
is this what you are asking?


De: wien-boun...@zeus.theochem.tuwien.ac.at  
en nombre de Manish Jain 
Enviado: miércoles, 4 de noviembre de 2015 11:33 p. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Type II AFM MnO

Dear WIEN2K Users,

Does Wien2K write the lattice vectors out to a file somewhere?

I am trying to calculate the AFM II rock-salt structure of MnO. However,
as MnO has several AFM configurations possible, I would like to be able to
check which one of the attached structure files corresponds to which
configuration. Unfortunately mere visualization of the struct file with
xcryden does not help much as I would like to transform all the lattice
vectors to (pseudo-) cubic supercells and then visualize the structures.

Could you please tell me where to look for the lattice vectors in the
output files?

Thanks for all your help.

Regards,
Manish

--
Manish Jain
Assistant Professor
Department of Physics
Indian Institute of Science
Bangalore KA 560 012
India

email: mj...@physics.iisc.ernet.in
Phone: +91 80 2293 2858
web  : http://www.physics.iisc.ernet.in/~mjain
--
This message has been scanned for viruses and
dangerous content by MailScanner, and is
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Re: [Wien] SOC

2015-11-05 Thread Oleg Rubel

The first step is to check the User Guide :)

There is also a simple case on YouTube 
(https://www.youtube.com/watch?v=UMJtmZPaJ7E)

Oleg

> On Nov 5, 2015, at 12:41, ben amara imen  wrote:
> 
> Hi 
> 
> Please can someone gives me the steps of calculations with spin-orbit ?
> Thanks in advance ___
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[Wien] SOC

2015-11-05 Thread ben amara imen

Hi

Please can someone gives me the steps of calculations with spin-orbit ?
Thanks in advance
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[Wien] Heusler alloy in presence of external magnetic field

2015-11-05 Thread shamik chakrabarti

Dear wien2k users,

We were trying to simulate the properties of a Heusler
alloy in presence of external magnetic field. Consequently, we have edited
the input file case.inorb as shown below:

 3  2  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  1 1 2  iatom nlorb, lorb
  2 1 2  iatom nlorb, lorb
  0.1. Bext in T
  0. 0. 1. direction of Bext in terms of lattice
vectors

However, after first cycle an error appeared as fllows;

forrtl: severe (59): list-directed I/O syntax error, unit 5, file
/home/akdas/Srimanta/CFG_mag/CFG_mag.inorb
Image  PCRoutineLineSource

orb004403FA  Unknown   Unknown  Unknown
orb0043DFF7  Unknown   Unknown  Unknown
orb0040D590  init_ 188  init.f
orb00403A81  MAIN__103  main.f
orb004031F6  Unknown   Unknown  Unknown
libc.so.6  003E0FC1ED1D  Unknown   Unknown  Unknown
orb004030E9  Unknown   Unknown  Unknown

>   stop error

We guess there is some problem in our provided format of the input file!

Any response in this regard will be helpful for us. Thanks in advance,

with regards,
-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] Heusler alloy in presence of external magnetic field

2015-11-05 Thread Peter Blaha




 We were trying to simulate the properties of a
Heusler alloy in presence of external magnetic field. Consequently, we
have edited the input file case.inorb as shown below:

  3  2  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
   1 1 2  iatom nlorb, lorb
   2 1 2  iatom nlorb, lorb
   0.1. Bext in T


"0.1."is not a valid number (the program does not know what to do 
with the 2 dots.)


PS: I'd recommend a much larger field. And be aware that the action 
acting on the orbital moment is only a crude onsite-approximation.





   0. 0. 1. direction of Bext in terms of




lattice vectors

However, after first cycle an error appeared as fllows;

forrtl: severe (59): list-directed I/O syntax error, unit 5, file
/home/akdas/Srimanta/CFG_mag/CFG_mag.inorb
Image  PCRoutineLineSource
orb004403FA  Unknown   Unknown  Unknown
orb0043DFF7  Unknown   Unknown  Unknown
orb0040D590  init_ 188  init.f
orb00403A81  MAIN__103  main.f
orb004031F6  Unknown   Unknown  Unknown
libc.so.6  003E0FC1ED1D  Unknown   Unknown  Unknown
orb004030E9  Unknown   Unknown  Unknown

 >   stop error

We guess there is some problem in our provided format of the input file!




--

  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/staff/tc_group_e.php
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Re: [Wien] Heusler alloy in presence of external magnetic field

2015-11-05 Thread Fecher, Gerhard

userguide page 113
??  0.1. Bext in T   ?? dot 
after 1 ??

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti 
[shamik...@gmail.com]
Gesendet: Freitag, 6. November 2015 04:46
An: A Mailing list for WIEN2k users
Betreff: [Wien] Heusler alloy in presence of external magnetic field

Dear wien2k users,

We were trying to simulate the properties of a Heusler 
alloy in presence of external magnetic field. Consequently, we have edited the 
input file case.inorb as shown below:

 3  2  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  1 1 2  iatom nlorb, lorb
  2 1 2  iatom nlorb, lorb
  0.1. Bext in T
  0. 0. 1. direction of Bext in terms of lattice vectors

However, after first cycle an error appeared as fllows;

forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
/home/akdas/Srimanta/CFG_mag/CFG_mag.inorb
Image  PCRoutineLineSource
orb004403FA  Unknown   Unknown  Unknown
orb0043DFF7  Unknown   Unknown  Unknown
orb0040D590  init_ 188  init.f
orb00403A81  MAIN__103  main.f
orb004031F6  Unknown   Unknown  Unknown
libc.so.6  003E0FC1ED1D  Unknown   Unknown  Unknown
orb004030E9  Unknown   Unknown  Unknown

>   stop error

We guess there is some problem in our provided format of the input file!

Any response in this regard will be helpful for us. Thanks in advance,

with regards,
--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] Type II AFM MnO

2015-11-05 Thread delamora

No, what I say is if you have an antiferromagnetic coupling there is no way to 
arrange an FCC crystal.
A simpler system with geometric frustration is a 2D triangular lattice; if you 
have a triangle you can put atom 1 up, atom 2 dn but what about atom 3?, well, 
you can arrange all pointing towards the center, but when you have a 2D 
triangular lattice? In this case you cannot have an arrangement to fulfill the 
antiferromagnetic coupling, and FCC is the 3D version of the triangular lattice.
In this FCC with alternating up dn in the 111 direction it is OK when you move 
in this 111 direction, but when you move in the 111 planes (that is, planes 
perpendicular to the 111 direction) all the spins are in the same direction!!!

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Fecher, Gerhard 

Enviado: jueves, 5 de noviembre de 2015 08:56 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Type II AFM MnO

Why is AFM type II of an fcc system geometrically frustrated ?
I guess you have something else in mind, because the type II AFM is clearly 
defined, isn't it.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Donnerstag, 5. November 2015 15:43
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Type II AFM MnO

Just a comment;
The structure that you put as MnO is the usual rock salt structure, where the 
Mn form a FCC structure, you can arrange an antiferromagnetic structure by 
alternating Mg up and Mg dn in the 111 direction, which is what you put in the 
structure.
But the FCC structure with antiferromagnetic leads to what is called a 
geometrically frustrated system.

  Pablo

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Manish Jain 

Enviado: jueves, 5 de noviembre de 2015 02:48 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Type II AFM MnO

Thank you Elias and Dr. Tran for the prompt replies and the help!

Regards,
Manish

On Thu, 5 Nov 2015, t...@theochem.tuwien.ac.at wrote:

> Hi,
>
> This is MnO.struct which corresponds to AFM II.
> In xcrysden you can increase the number of units shown
> on the screen with Shift-n.
>
> Xcrysden can also write the lattice vectors (in file .xsf with
> "Save XSF Structure").
>
> F. Tran
>
> On Thu, 5 Nov 2015, Manish Jain wrote:
>
>>
>>  Dear WIEN2K Users,
>>
>>  Does Wien2K write the lattice vectors out to a file somewhere?
>>
>>  I am trying to calculate the AFM II rock-salt structure of MnO. However,
>>  as MnO has several AFM configurations possible, I would like to be able to
>>  check which one of the attached structure files corresponds to which
>>  configuration. Unfortunately mere visualization of the struct file with
>>  xcryden does not help much as I would like to transform all the lattice
>>  vectors to (pseudo-) cubic supercells and then visualize the structures.
>>
>>  Could you please tell me where to look for the lattice vectors in the
>>  output files?
>>
>>  Thanks for all your help.
>>
>>  Regards,
>>  Manish
>>
>>  --
>>  Manish Jain
>>  Assistant Professor
>>  Department of Physics
>>  Indian Institute of Science
>>  Bangalore KA 560 012
>>  India
>>
>>  email: mj...@physics.iisc.ernet.in
>>  Phone: +91 80 2293 2858
>>  web  : http://www.physics.iisc.ernet.in/~mjain
>>  --
>>  This message has been scanned for viruses and
>>  dangerous content by MailScanner, and is
>>  believed to be clean.
>>
>>
> ___
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>
>

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Re: [Wien] Type II AFM MnO

2015-11-05 Thread delamora

Have you changed Mn2 by Fe? so you would see different color for Mn1 and Mn2, 
is this what you are asking?


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Manish Jain 

Enviado: miércoles, 4 de noviembre de 2015 11:33 p. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Type II AFM MnO

Dear WIEN2K Users,

Does Wien2K write the lattice vectors out to a file somewhere?

I am trying to calculate the AFM II rock-salt structure of MnO. However,
as MnO has several AFM configurations possible, I would like to be able to
check which one of the attached structure files corresponds to which
configuration. Unfortunately mere visualization of the struct file with
xcryden does not help much as I would like to transform all the lattice
vectors to (pseudo-) cubic supercells and then visualize the structures.

Could you please tell me where to look for the lattice vectors in the
output files?

Thanks for all your help.

Regards,
Manish

--
Manish Jain
Assistant Professor
Department of Physics
Indian Institute of Science
Bangalore KA 560 012
India

email: mj...@physics.iisc.ernet.in
Phone: +91 80 2293 2858
web  : http://www.physics.iisc.ernet.in/~mjain
--
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.

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Re: [Wien] Type II AFM MnO

2015-11-05 Thread Fecher, Gerhard

Why is AFM type II of an fcc system geometrically frustrated ?
I guess you have something else in mind, because the type II AFM is clearly 
defined, isn't it.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Donnerstag, 5. November 2015 15:43
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Type II AFM MnO

Just a comment;
The structure that you put as MnO is the usual rock salt structure, where the 
Mn form a FCC structure, you can arrange an antiferromagnetic structure by 
alternating Mg up and Mg dn in the 111 direction, which is what you put in the 
structure.
But the FCC structure with antiferromagnetic leads to what is called a 
geometrically frustrated system.

  Pablo

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Manish Jain 

Enviado: jueves, 5 de noviembre de 2015 02:48 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Type II AFM MnO

Thank you Elias and Dr. Tran for the prompt replies and the help!

Regards,
Manish

On Thu, 5 Nov 2015, t...@theochem.tuwien.ac.at wrote:

> Hi,
>
> This is MnO.struct which corresponds to AFM II.
> In xcrysden you can increase the number of units shown
> on the screen with Shift-n.
>
> Xcrysden can also write the lattice vectors (in file .xsf with
> "Save XSF Structure").
>
> F. Tran
>
> On Thu, 5 Nov 2015, Manish Jain wrote:
>
>>
>>  Dear WIEN2K Users,
>>
>>  Does Wien2K write the lattice vectors out to a file somewhere?
>>
>>  I am trying to calculate the AFM II rock-salt structure of MnO. However,
>>  as MnO has several AFM configurations possible, I would like to be able to
>>  check which one of the attached structure files corresponds to which
>>  configuration. Unfortunately mere visualization of the struct file with
>>  xcryden does not help much as I would like to transform all the lattice
>>  vectors to (pseudo-) cubic supercells and then visualize the structures.
>>
>>  Could you please tell me where to look for the lattice vectors in the
>>  output files?
>>
>>  Thanks for all your help.
>>
>>  Regards,
>>  Manish
>>
>>  --
>>  Manish Jain
>>  Assistant Professor
>>  Department of Physics
>>  Indian Institute of Science
>>  Bangalore KA 560 012
>>  India
>>
>>  email: mj...@physics.iisc.ernet.in
>>  Phone: +91 80 2293 2858
>>  web  : http://www.physics.iisc.ernet.in/~mjain
>>  --
>>  This message has been scanned for viruses and
>>  dangerous content by MailScanner, and is
>>  believed to be clean.
>>
>>
> ___
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> SEARCH the MAILING-LIST at:
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>
>

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Re: [Wien] Type II AFM MnO

2015-11-05 Thread delamora

Just a comment;
The structure that you put as MnO is the usual rock salt structure, where the 
Mn form a FCC structure, you can arrange an antiferromagnetic structure by 
alternating Mg up and Mg dn in the 111 direction, which is what you put in the 
structure.
But the FCC structure with antiferromagnetic leads to what is called a 
geometrically frustrated system.

  Pablo


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Manish Jain 

Enviado: jueves, 5 de noviembre de 2015 02:48 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Type II AFM MnO

Thank you Elias and Dr. Tran for the prompt replies and the help!

Regards,
Manish


On Thu, 5 Nov 2015, t...@theochem.tuwien.ac.at wrote:

> Hi,
>
> This is MnO.struct which corresponds to AFM II.
> In xcrysden you can increase the number of units shown
> on the screen with Shift-n.
>
> Xcrysden can also write the lattice vectors (in file .xsf with
> "Save XSF Structure").
>
> F. Tran
>
> On Thu, 5 Nov 2015, Manish Jain wrote:
>
>>
>>  Dear WIEN2K Users,
>>
>>  Does Wien2K write the lattice vectors out to a file somewhere?
>>
>>  I am trying to calculate the AFM II rock-salt structure of MnO. However,
>>  as MnO has several AFM configurations possible, I would like to be able to
>>  check which one of the attached structure files corresponds to which
>>  configuration. Unfortunately mere visualization of the struct file with
>>  xcryden does not help much as I would like to transform all the lattice
>>  vectors to (pseudo-) cubic supercells and then visualize the structures.
>>
>>  Could you please tell me where to look for the lattice vectors in the
>>  output files?
>>
>>  Thanks for all your help.
>>
>>  Regards,
>>  Manish
>>
>>  --
>>  Manish Jain
>>  Assistant Professor
>>  Department of Physics
>>  Indian Institute of Science
>>  Bangalore KA 560 012
>>  India
>>
>>  email: mj...@physics.iisc.ernet.in
>>  Phone: +91 80 2293 2858
>>  web  : http://www.physics.iisc.ernet.in/~mjain
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