[Pw_forum] Infared and Raman cross section

程迎春 yccheng.nju at gmail.com
Fri Apr 3 05:21:09 CEST 2009


!  Input data (namelist "input")


!  fildyn  character input file containing the dynamical matrix

!                    (default: fildyn='matdyn')

!  q(3)      real    calculate LO modes (add nonanalytic terms) along

!                    the direction q (default: q=(0,0,0) )

!  amass(nt) real    mass for atom type nt, a.u.

!                    (default: amass is read from file fildyn)

!  asr   character   indicates the type of Acoustic Sum Rule imposed

!                     - 'no': no Acoustic Sum Rules imposed (default)

!                     - 'simple':  previous implementation of the asr used

!                     (3 translational asr imposed by correction of

!                     the diagonal elements of the dynamical matrix)

!                     - 'crystal': 3 translational asr imposed by optimized

!                     correction of the dyn. matrix (projection).

!                     - 'one-dim': 3 translational asr + 1 rotational asr

!                     imposed by optimized correction of the dyn. mat. (the

!                     rotation axis is the direction of periodicity; it

!                     will work only if this axis considered is one of

!                     the cartesian axis).

!                     - 'zero-dim': 3 translational asr + 3 rotational asr

!                     imposed by optimized correction of the dyn. mat.

!                     Note that in certain cases, not all the rotational asr

!                     can be applied (e.g. if there are only 2 atoms in a

!                     molecule or if all the atoms are aligned, etc.).

!                     In these cases the supplementary asr are cancelled

!                     during the orthonormalization procedure (see below).

!                     Finally, in all cases except 'no' a simple correction

!                     on the effective charges is performed (same as in the

!                     previous implementation).

!  axis    integer    indicates the rotation axis for a 1D system

!                     (1=Ox, 2=Oy, 3=Oz ; default =3)

!  filout  character output file containing frequencies and modes

!                    (default: filout='dynmat.out')

!  filmol  character as above, in a format suitable for 'molden'

!                    (default: filmol='dynmat.mold')

!  filxsf  character as above, in axsf format suitable for xcrysden

!                    (default: filmol='dynmat.axsf')

In this tutorial, i think the file sih4.cs.in is replaced by sih4.ir.in !!!

2009/4/3 jiming an <anjmanqi at yahoo.com.cn>

>  Dear PWSCF user,
> I download the example of Infared and Raman cross section from
> http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_advph.html, and
> find that in example advph.tgz the scripts of sih4.ph.in and sih4.cs.in are
> missed. If someone who know how to write   the script of sih4.cs.in,
> please tell me, thank you.
> Best Regards,
> Jiming An
> ------------------------------
> 好玩贺卡等你发,邮箱贺卡全新上线!<http://cn.rd.yahoo.com/mail_cn/tagline/card/*http://card.mail.cn.yahoo.com/>
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Y. C. Cheng
Department of Phyics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
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