[Pw_forum] Infared and Raman cross section
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
> Pw_forum mailing list
> Pw_forum at pwscf.org
Y. C. Cheng
Department of Phyics
P. R. China
Email: yccheng.nju at gmail.com
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