Re: [QE-users] Magnetic Susceptibility from NMR.out (hamed asadi) (Robert Molt)

2020-09-23 Thread Marcelo Albuquerque 
Dear Molt,

I'm happy to hear it and for helping you.
Thank you for that kind reply.

Bests.

*   Marcelo Albuquerque*

On Wed, Sep 23, 2020 at 7:01 AM, Robert Molt wrote:

> Mr. Albuquerque,
>
> I wanted to thank you for citing original papers. I am always trying to
> find the foundational papers, to read matters from the beginning. I love
> it when people do that on this forum.
>
> On 9/22/20 9:03 PM, Marcelo Albuquerque wrote:
> > Dear Hamed,
> >
> > The calculation of the susceptibility is intrinsically related to the
> > chemical shift. Please, check these papers (below), and the GIPAW
> > documentation.
> >
> > Mauri, F., Pfrommer, B. G., & Louie, S. G. (1996). Ab initio theory of
> > NMR chemical shifts in solids and liquids. /Physical review letters/,
> > /77/(26), 5300.
> >
> > Mauri, F., & Louie, S. G. (1996). Magnetic susceptibility of
> > insulators from first principles. /Physical review letters/, /76/(22),
> > 4246.
> >
> > I hope you figure it useful.
> >
> > Best wishes.
> >
> > /
> > /?Marcelo Albuquerque/
> > //
> > /? Ph.D. Student/
> > //
> > /?Physics Institute/
> > //
> > /Universidade Federal Fluminense (UFF)/
> > /
> > /? ?Niter?i/RJ - Brazil/
> >
> > ___
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
> Dr. Robert Molt Jr.
> r.molt.chemical.phys...@gmail.com
>
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Re: [QE-users] Magnetic Susceptibility from NMR.out (hamed asadi)

2020-09-22 Thread Robert Molt 

Mr. Albuquerque,

I wanted to thank you for citing original papers. I am always trying to 
find the foundational papers, to read matters from the beginning. I love 
it when people do that on this forum.


On 9/22/20 9:03 PM, Marcelo Albuquerque wrote:

Dear Hamed,

The calculation of the susceptibility is intrinsically related to the 
chemical shift. Please, check these papers (below), and the GIPAW 
documentation.


Mauri, F., Pfrommer, B. G., & Louie, S. G. (1996). Ab initio theory of 
NMR chemical shifts in solids and liquids. /Physical review letters/, 
/77/(26), 5300.


Mauri, F., & Louie, S. G. (1996). Magnetic susceptibility of 
insulators from first principles. /Physical review letters/, /76/(22), 
4246.


I hope you figure it useful.

Best wishes.

/
/ Marcelo Albuquerque/
//
/  Ph.D. Student/
//
/ Physics Institute/
//
/Universidade Federal Fluminense (UFF)/
/
/   Niterói/RJ - Brazil/

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--
Dr. Robert Molt Jr.
r.molt.chemical.phys...@gmail.com

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Re: [QE-users] Magnetic Susceptibility from NMR.out (hamed asadi)

2020-09-22 Thread Marcelo Albuquerque 
Dear Hamed,

The calculation of the susceptibility is intrinsically related to the
chemical shift. Please, check these papers (below), and the GIPAW
documentation.

Mauri, F., Pfrommer, B. G., & Louie, S. G. (1996). Ab initio theory of NMR
chemical shifts in solids and liquids. *Physical review letters*, *77*(26),
5300.

Mauri, F., & Louie, S. G. (1996). Magnetic susceptibility of insulators
from first principles. *Physical review letters*, *76*(22), 4246.

I hope you figure it useful.

Best wishes.

*   Marcelo Albuquerque*

*  Ph.D. Student*

*   Physics Institute*

*Universidade Federal Fluminense (UFF)*
*   Niterói/RJ - Brazil*
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