[CPMD-list] Re: visualization of vibrational modes (Yiming Zhang)

[enrico.tapavicza at epfl.ch]

Hi Yiming,

use option "GAUSS":


VIBRATIONAL ANALYSIS [FD, LR, IN], [GAUSS, SAMPLE]

Section: &CPMD

Calculate harmonic frequencies by finite differences of first derivatives (FD)
(see also keyword FINITE DIFFERENCES), by linear response to ionic displacements
(LR) or from a pre-calculated Hessian (IN). K-point sampling is currently
possible using finite differences. If the option GAUSS is specified, additional
output is written on the file VIB1.log which contains the modes in a style
similar to GAUSSIAN 98 output. This file can be read in and visualized with
programs like MOLDEN or MOLEKEL. The option SAMPLE reads an integer from the
next line. If this number is 2 an additional file VIB2.log containing the lowest
modes is written. The default value is 1. If a section &PROP is present with the
keyword DIPOLE MOMENT[BERRY] or DIPOLE MOMENT[RS], the Born charge tensor is
calculated on the fly. See also the block &LINRES ... &END and the keywords
RESTART PHESS and HESSIAN {DISCO,SCHLEGEL,UNIT} PARTIAL.


cheers,
enrico