dynmat ! 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 > > > ------------------------------ > ?????????????????<http://cn.rd.yahoo.com/mail_cn/tagline/card/*http://card.mail.cn.yahoo.com/> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Y. C. Cheng Department of Phyics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090403/658f03f4/attachment-0001.htm
