[Pw_forum] optical properties (bhabya sahoo)

[Eduardo Ariel Menendez Proupin]

Dear Bhabya

Optical properties in RPA
make pp
use bin/epsilon.x
read Doc/eps_man.pdf
no example, but it is straightforward reading the manual.

Optical properties by TDDFPT (absolutely better than RPA for isolated
systems, buy still in progress for periodical systems)
make tddfpt
read documentation at TDDFPT/Doc/
and see examples in
TDDFPT/Examples/

For more advanced methods to calculate optical properties you can use other
codes like YAMBO, that use the output of PWSCF and produce optical
properties un several approximations. http://www.yambo-code.org/
YAMBO can de downloaded and compiled within QE, but it is a bit tricky to
compile ( by my own experience two weeks ago).

Good luck
Eduardo


> ---------- Mensaje reenviado ----------
> From: bhabya sahoo <bdslipun at gmail.com>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Cc:
> Date: Mon, 30 Apr 2012 11:40:50 +0530
> Subject: [Pw_forum] optical properties
> can any one help me to find the optical properies by espresso code
> is there any example in espresso
> but i know  ev.x command can do this but i donot what should be the input
> file for this
>
>
> any suggetions are highly appricieted
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>  b sahoo
> mumbai
> reserch scholar
>
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-- 


Eduardo Menendez Proupin
Departamento de Química Fisica Aplicada
Facultad de Ciencias
Universidad Autónoma de Madrid
28049 Madrid, Spain
Phone: +34 91 497 6706

On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de
Chile URL: http://fisica.ciencias.uchile.cl/~emenendez

"*Padece, espera y trabaja para gentes que nunca conocerá y que a su vez
padecerán, esperarán y trabajarán para otros, que tampoco serán felices,
pues el hombre ansía siempre una felicidad situada más allá de la porción
que le es otorgada. Pero la grandeza del hombre está precisamente en querer
mejorar lo que es. En imponerse Tareas. En el Reino de los Cielos no hay
grandeza que conquistar, puesto que allá todo es jerarquía establecida,
incógnita despejada, existir sin término, imposibilidad de sacrificio,
reposo y deleite. Por ello, agobiado de penas y de Tareas, hermoso dentro
de su miseria, capaz de amar en medio de las plagas, el hombre puede hallar
su grandeza, su máxima medida en el Reino de este Mundo*".
Alejo Carpentier, El reino de este mundo, (1949).

"...man never knows for who he suffers and waits. He suffers and waits and
works for peoples he will never meet, and who at the same time will suffer
and wait and work for others who will also not be happy, as man always
desires a happiness that is beyond the lot that he is given. But the
greatness of man is precisely in wanting to improve what he is. In
assigning himself Tasks. In the Kingdom of Heaven there is no greatness to
conquer, for everything there is an established hierarchy, the unknown is
unobscured, existence is without end, sacrifice, rest, and delight are
impossibilities. Therefore, overwhelmed with hardships and Tasks, beautiful
within his misery, capable of loving in the middle of calamity, man can
only find his greatness, his full self-realization, in the Kingdom of this
World." - Alejo Carpentier
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