On Tue, 22 Nov 2011 14:39:30 +0100, henry odhiambo <henod2001 at yahoo.com> wrote:
> Hello everyone, > I am doing phonon calculaions at the gamma point. > The issue is: how do I use the auxilliary code dynmat.x with the input > .dynG to obtain the ouptput dynmat.axsf? Is the command something like > dynmat.x <si.dynG> dynmat.axsf ? (which I suspect is wrong). Please, > help. This program - reads a dynamical matrix file produced by the phonon code - adds the nonanalytical part (if Z* and epsilon are read from file), applies the chosen Acoustic Sum Rule (if q=0) - diagonalise the dynamical matrix - calculates IR and Raman cross sections (if Z* and Raman tensors are read from file, respectively) - writes the results to files, both for inspection and for plotting 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') -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05