Re: [Pw_forum] starting magnetization in nitrogen doped graphene

[B S Bhushan]

Thank you so much Dr. Jiabiao Li

On Thu, Oct 5, 2017 at 5:30 PM, Jibiao Li  wrote:

> Dear B. SanthiBhushan,
>
> As far as your doped configuration is concerned, I guess the use of 0.5 or
> 0.1 as the initial magmom. would not change the final results. To get a
> magnetic ground state, you need to try with paramagnetic and
> antiparamagnetic couplings in the doped structure. I guess the magnetism is
> quite weak.
>
> Best
>
> Jibiao Li
>
>
> -- Original --
> *From: * "B S Bhushan";;
> *Date: * Thu, Oct 5, 2017 08:25 PM
> *To: * "PWSCF Forum";
> *Subject: * Re: [Pw_forum] starting magnetization in nitrogen doped
> graphene
>
> Dear Dr. Jibiao Li,
>
>
> Can u please briefly explain how the value of starting_magnetization
> affects the calculation.
> What happens if the starting magnetization set to 0.5 instead of 0.1 ?.
> Does it show any impact on the accuracy or computational time?
>
>
> I thank you very much for your precious time and knowledge.
>
>
> Sincerely,
> B. SanthiBhushan,
> Ph.D research scholar,
> ABV-IIITM, Gwalior, India.
>
>
> On Thu, Oct 5, 2017 at 5:18 PM, Jibiao Li  wrote:
>
>> Dear B. SanthiBhushan,
>>
>> Yes, Simply set initial magnetic moments by starting_magnetization(1) and
>> starting_magnetizaiton(2) for carbon and nitrogen. I guess 0.1 is
>> sufficient for any doping configurations in your case.
>>
>> Best
>>
>> Jibiao Li
>>
>>
>> -- Original --
>> *From: * "B S Bhushan";;
>> *Date: * Thu, Oct 5, 2017 08:03 PM
>> *To: * "PWSCF Forum";
>> *Subject: * [Pw_forum] starting magnetization in nitrogen doped graphene
>>
>> Dear Experts,
>>
>> I am completely new to spin polarized calculations using QE.
>>
>> I am trying to simulate nitrogen doped graphene (image attached below)
>> considering spin polarization. I have got the below two questions.
>>
>> I have set nspin=2.
>>
>> Q1)  Now, should I have to set starting magnetization for both carbon and
>> nitrogen atomic types (like starting_magnetization(1)=0.5,
>> starting_magnetizaiton(2)=0.5) ?
>>
>> Or mentioning starting magnetization for atomic type carbon is enough
>> (like starting_magnetizaiton(1)=0.5) ?
>>
>> Q2) How to decide the value of starting magnetization ? is it random ?
>> 0.5 considered in my case is enough or not ?
>>
>> I thank you very much for your precious time and knowledge.
>>
>>
>> Sincerely,
>> B. SanthiBhushan,
>> Ph.D research scholar,
>> ABV-IIITM, Gwalior, India.
>>
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Re: [Pw_forum] starting magnetization in nitrogen doped graphene

[Jibiao Li]

Dear B. SanthiBhushan,


As far as your doped configuration is concerned, I guess the use of 0.5 or 0.1 
as the initial magmom. would not change the final results. To get a magnetic 
ground state, you need to try with paramagnetic and antiparamagnetic couplings 
in the doped structure. I guess the magnetism is quite weak.


Best


Jibiao Li




-- Original --
From:  "B S Bhushan";;
Date:  Thu, Oct 5, 2017 08:25 PM
To:  "PWSCF Forum";

Subject:  Re: [Pw_forum] starting magnetization in nitrogen doped graphene



Dear Dr. Jibiao Li,



Can u please briefly explain how the value of starting_magnetization affects 
the calculation. 
What happens if the starting magnetization set to 0.5 instead of 0.1 ?. 
Does it show any impact on the accuracy or computational time?



I thank you very much for your precious time and knowledge.
 


Sincerely,
B. SanthiBhushan,
Ph.D research scholar,
ABV-IIITM, Gwalior, India.






On Thu, Oct 5, 2017 at 5:18 PM, Jibiao Li  wrote:
Dear B. SanthiBhushan,


Yes, Simply set initial magnetic moments by starting_magnetization(1) and 
starting_magnetizaiton(2) for carbon and nitrogen. I guess 0.1 is sufficient 
for any doping configurations in your case. 


Best


Jibiao Li




-- Original --
From:  "B S Bhushan";;
Date:  Thu, Oct 5, 2017 08:03 PM
To:  "PWSCF Forum";

Subject:  [Pw_forum] starting magnetization in nitrogen doped graphene



Dear Experts,


I am completely new to spin polarized calculations using QE.


I  am trying to simulate nitrogen doped graphene (image attached below)  
considering spin polarization. I have got the below two questions.


I have set nspin=2.


Q1)   Now, should I have to set starting magnetization for both carbon and  
nitrogen atomic types (like starting_magnetization(1)=0.5,  
starting_magnetizaiton(2)=0.5) ?


Or mentioning starting magnetization for atomic type carbon is enough (like 
starting_magnetizaiton(1)=0.5) ?


Q2) How to decide the value of starting magnetization ? is it random ? 0.5 
considered in my case is enough or not ?


I thank you very much for your precious time and knowledge.



Sincerely,

B. SanthiBhushan,

Ph.D research scholar,

ABV-IIITM, Gwalior, India.




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Re: [Pw_forum] starting magnetization in nitrogen doped graphene

[B S Bhushan]

Dear Dr. Jibiao Li,


Can u please briefly explain how the value of starting_magnetization
affects the calculation.
What happens if the starting magnetization set to 0.5 instead of 0.1 ?.
Does it show any impact on the accuracy or computational time?


I thank you very much for your precious time and knowledge.


Sincerely,
B. SanthiBhushan,
Ph.D research scholar,
ABV-IIITM, Gwalior, India.


On Thu, Oct 5, 2017 at 5:18 PM, Jibiao Li  wrote:

> Dear B. SanthiBhushan,
>
> Yes, Simply set initial magnetic moments by starting_magnetization(1) and
> starting_magnetizaiton(2) for carbon and nitrogen. I guess 0.1 is
> sufficient for any doping configurations in your case.
>
> Best
>
> Jibiao Li
>
>
> -- Original --
> *From: * "B S Bhushan";;
> *Date: * Thu, Oct 5, 2017 08:03 PM
> *To: * "PWSCF Forum";
> *Subject: * [Pw_forum] starting magnetization in nitrogen doped graphene
>
> Dear Experts,
>
> I am completely new to spin polarized calculations using QE.
>
> I am trying to simulate nitrogen doped graphene (image attached below)
> considering spin polarization. I have got the below two questions.
>
> I have set nspin=2.
>
> Q1)  Now, should I have to set starting magnetization for both carbon and
> nitrogen atomic types (like starting_magnetization(1)=0.5,
> starting_magnetizaiton(2)=0.5) ?
>
> Or mentioning starting magnetization for atomic type carbon is enough
> (like starting_magnetizaiton(1)=0.5) ?
>
> Q2) How to decide the value of starting magnetization ? is it random ? 0.5
> considered in my case is enough or not ?
>
> I thank you very much for your precious time and knowledge.
>
>
> Sincerely,
> B. SanthiBhushan,
> Ph.D research scholar,
> ABV-IIITM, Gwalior, India.
>
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Re: [Pw_forum] starting magnetization in nitrogen doped graphene

[Jibiao Li]

Dear B. SanthiBhushan,


Yes, Simply set initial magnetic moments by starting_magnetization(1) and 
starting_magnetizaiton(2) for carbon and nitrogen. I guess 0.1 is sufficient 
for any doping configurations in your case. 


Best


Jibiao Li




-- Original --
From:  "B S Bhushan";;
Date:  Thu, Oct 5, 2017 08:03 PM
To:  "PWSCF Forum";

Subject:  [Pw_forum] starting magnetization in nitrogen doped graphene



Dear Experts,


I am completely new to spin polarized calculations using QE.


I  am trying to simulate nitrogen doped graphene (image attached below)  
considering spin polarization. I have got the below two questions.


I have set nspin=2.


Q1)   Now, should I have to set starting magnetization for both carbon and  
nitrogen atomic types (like starting_magnetization(1)=0.5,  
starting_magnetizaiton(2)=0.5) ?


Or mentioning starting magnetization for atomic type carbon is enough (like 
starting_magnetizaiton(1)=0.5) ?


Q2) How to decide the value of starting magnetization ? is it random ? 0.5 
considered in my case is enough or not ?


I thank you very much for your precious time and knowledge.



Sincerely,

B. SanthiBhushan,

Ph.D research scholar,

ABV-IIITM, Gwalior, India.___
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[Pw_forum] starting magnetization in nitrogen doped graphene

[B S Bhushan]

Dear Experts,

I am completely new to spin polarized calculations using QE.

I am trying to simulate nitrogen doped graphene (image attached below)
considering spin polarization. I have got the below two questions.

I have set nspin=2.

Q1)  Now, should I have to set starting magnetization for both carbon and
nitrogen atomic types (like starting_magnetization(1)=0.5,
starting_magnetizaiton(2)=0.5) ?

Or mentioning starting magnetization for atomic type carbon is enough (like
starting_magnetizaiton(1)=0.5) ?

Q2) How to decide the value of starting magnetization ? is it random ? 0.5
considered in my case is enough or not ?

I thank you very much for your precious time and knowledge.


Sincerely,
B. SanthiBhushan,
Ph.D research scholar,
ABV-IIITM, Gwalior, India.
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Re: [Pw_forum] starting magnetization in DFT+U calculation

[Giuseppe Mattioli]

Dear K. Krishna

   +
   Variable:   starting_magnetization(i), i=1,ntyp

   Type:   REAL
   Description:starting spin polarization on atomic type 'i' in a spin
   polarized calculation. Values range between -1 (all spins
   down for the valence electrons of atom type 'i') to 1
   (all spins up). Breaks the symmetry and provides a starting
   point for self-consistency. The default value is zero, BUT a
   value MUST be specified for AT LEAST one atomic type in spin
   polarized calculations, unless you constrain the 
magnetization
   (see "tot_magnetization" and "constrained_magnetization").
   Note that if you start from zero initial magnetization, you
   will invariably end up in a nonmagnetic (zero magnetization)
   state. If you want to start from an antiferromagnetic state,
   you may need to define two different atomic species
   corresponding to sublattices of the same atomic type.
   starting_magnetization is ignored if you are performing a
   non-scf calculation, if you are restarting from a previous
   run, or restarting from an interrupted run.
   If you fix the magnetization with "tot_magnetization",
   you should not specify starting_magnetization.
   In the spin-orbit case starting with zero
   starting_magnetization on all atoms imposes time reversal
   symmetry. The magnetization is never calculated and
   kept zero (the internal variable domag is .FALSE.).
   +

HTH
Giuseppe

On Monday, October 12, 2015 06:32:06 PM you wrote:
> what value can i give as starting magnetization for Fe2O3 in DFT+U
> calculations. can i give any random value?
> 
> 
> 
> 
> 
> Thanks and Regards,
> K.Krishna
> JRF, CSIR-SERC
> India


- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.


   Giuseppe Mattioli
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10
   I 00015 - Monterotondo Stazione (RM), Italy
   Tel + 39 06 90672836 - Fax +39 06 90672316
   E-mail: 
   http://www.ism.cnr.it/english/staff/mattiolig
   ResearcherID: F-6308-2012

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Re: [Pw_forum] starting magnetization in DFT+U calculation

[Krishnaiah Kallamadi]

How can i find the starting magnetization value for Fe2O3 in DFT+U
calculations?

On Mon, Oct 12, 2015 at 6:51 PM, Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:

> [image: Boxbe]  Giuseppe Mattioli (
> giuseppe.matti...@ism.cnr.it) is not on your Guest List
> 
> | Approve sender
> 
> | Approve domain
> 
>
>
> Dear K. Krishna
>
>+
>Variable:   starting_magnetization(i), i=1,ntyp
>
>Type:   REAL
>Description:starting spin polarization on atomic type 'i' in a spin
>polarized calculation. Values range between -1 (all
> spins
>down for the valence electrons of atom type 'i') to 1
>(all spins up). Breaks the symmetry and provides a
> starting
>point for self-consistency. The default value is zero,
> BUT a
>value MUST be specified for AT LEAST one atomic type in
> spin
>polarized calculations, unless you constrain the
> magnetization
>(see "tot_magnetization" and
> "constrained_magnetization").
>Note that if you start from zero initial magnetization,
> you
>will invariably end up in a nonmagnetic (zero
> magnetization)
>state. If you want to start from an antiferromagnetic
> state,
>you may need to define two different atomic species
>corresponding to sublattices of the same atomic type.
>starting_magnetization is ignored if you are performing
> a
>non-scf calculation, if you are restarting from a
> previous
>run, or restarting from an interrupted run.
>If you fix the magnetization with "tot_magnetization",
>you should not specify starting_magnetization.
>In the spin-orbit case starting with zero
>starting_magnetization on all atoms imposes time
> reversal
>symmetry. The magnetization is never calculated and
>kept zero (the internal variable domag is .FALSE.).
>+
>
> HTH
> Giuseppe
>
> On Monday, October 12, 2015 06:32:06 PM you wrote:
> > what value can i give as starting magnetization for Fe2O3 in DFT+U
> > calculations. can i give any random value?
> >
> >
> >
> >
> >
> > Thanks and Regards,
> > K.Krishna
> > JRF, CSIR-SERC
> > India
>
> 
> - Article premier - Les hommes naissent et demeurent
> libres et ègaux en droits. Les distinctions sociales
> ne peuvent être fondèes que sur l'utilitè commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libertè,
> la propriètè, la sùretè et la rèsistance à l'oppression.
> 
>
>Giuseppe Mattioli
>CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>v. Salaria Km 29,300 - C.P. 10
>I 00015 - Monterotondo Stazione (RM), Italy
>Tel + 39 06 90672836 - Fax +39 06 90672316
>E-mail: 
>http://www.ism.cnr.it/english/staff/mattiolig
>ResearcherID: F-6308-2012
>
>
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[Pw_forum] starting magnetization in DFT+U calculation

[Krishnaiah Kallamadi]

what value can i give as starting magnetization for Fe2O3 in DFT+U
calculations. can i give any random value?





Thanks and Regards,
K.Krishna
JRF, CSIR-SERC
India
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[Pw_forum] Starting magnetization

[Lorenzo Paulatto]

On Thu, May 15, 2008 20:53, Axel Kohlmeyer wrote:
>  yes. the parameter ntypx determins the maximum number
>  of atom type entries. it is set in Modules/parameters.f90
>  and the default value is 10.

In version 4.0  there only a few (maybe zero), static arrays of size ntyp.
I think we could have removed that limit for the next release, but there
is not enough time now. It will be done for 4.1

bye


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
+39 040 3787 511
http://people.sissa.it/~paulatto/



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[Pw_forum] Starting magnetization

[Álvaro Alves]

Hi Axel, thank you for information. Can I change this
value and recompile the program?

  Sincerely, Alvaro
--- Axel Kohlmeyer 
escreveu:

> On Thu, 15 May 2008, ?lvaro Alves wrote:
> 
> AA> Hello everyone. Is there a limit to the
> definition of
> 
> hello alvaro,
> 
> AA> different atomic species for the same type
> atomic. For
> AA> example, N1 N2, N2, N4. I need this procedure
> for
> AA> several atomic type (N, O, C).
> 
> yes. the parameter ntypx determins the maximum
> number 
> of atom type entries. it is set in
> Modules/parameters.f90
> and the default value is 10.
> 
> cheers,
>axel.
> 
> 
> AA> 
> AA>Sincerely, Alvaro
> AA> 
> AA> 
> AA>   Abra sua conta no Yahoo! Mail, o ?nico sem
> limite de espa?o para armazenamento!
> AA> http://br.mail.yahoo.com/
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> http://www.democritos.it/mailman/listinfo/pw_forum
> AA> 
> 
> -- 
>
===
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu  
> http://www.cmm.upenn.edu
>Center for Molecular Modeling   --   University
> of Pennsylvania
> Department of Chemistry, 231 S.34th Street,
> Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233, 
> office-tel: 1-215-898-5425
>
===
> If you make something idiot-proof, the universe
> creates a better idiot.>
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[Pw_forum] Starting magnetization

[Álvaro Alves]

Hello everyone. Is there a limit to the definition of
different atomic species for the same type atomic. For
example, N1 N2, N2, N4. I need this procedure for
several atomic type (N, O, C).

   Sincerely, Alvaro


  Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o para 
armazenamento!
http://br.mail.yahoo.com/

[Pw_forum] Starting magnetization

[Axel Kohlmeyer]

On Thu, 15 May 2008, ?lvaro Alves wrote:

AA> Hi Axel, thank you for information. Can I change this
AA> value and recompile the program?

if you change the tiniest bit of the Q-E source code,
your computer will immediately initiate its secret
self-destruct procedure upon the first execution of
an executable compiled from thusly modified sources.

if you don't mind that, just go ahead and be prepared 
for the worst. ;-)


axel.





AA> 
AA>   Sincerely, Alvaro

-- 
===
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
===
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[Pw_forum] Starting magnetization

[Axel Kohlmeyer]

On Thu, 15 May 2008, ?lvaro Alves wrote:

AA> Hello everyone. Is there a limit to the definition of

hello alvaro,

AA> different atomic species for the same type atomic. For
AA> example, N1 N2, N2, N4. I need this procedure for
AA> several atomic type (N, O, C).

yes. the parameter ntypx determins the maximum number 
of atom type entries. it is set in Modules/parameters.f90
and the default value is 10.

cheers,
   axel.


AA> 
AA>Sincerely, Alvaro
AA> 
AA> 
AA>   Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o para 
armazenamento!
AA> http://br.mail.yahoo.com/
AA> ___
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AA> http://www.democritos.it/mailman/listinfo/pw_forum
AA> 

-- 
===
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
===
If you make something idiot-proof, the universe creates a better idiot.