Apply_Delta_Pulse: dipole moments are the same for each direction

nadler rod... at gmx.ch
Wed Jul 11 17:34:08 CEST 2012


Dear all!

I am trying to calculate the optical absorption spectrum of a TiO2 nanotube 
using the RTP methodology by applying a periodic delta pulse. So far, I 
successfully managed to use RTP for clusters and molecules, i.e. non 
periodic systems, but I experience some troubles by applying a periodic 
delta pulse to a periodic system. What actually happens is that for each 
polarization direction the dipole moments are identical which certainly 
should not be the case. I attached the files containing the dipole moments 
obtained from each run. Also, the input file is attached. I am relatively 
clueless at this point and might be missing the obvious, therefore, I would 
greatly appreciate any comments on this. The parts of the input that are 
crucial for the propagation are the following:

[...]
@SET POL 1 0 0 / 0 1 0 / 0 0 1 (using the appropriate for each polarization)
@SET PULSE_SCALE x: 0.06 / y: 0.1272 / z: 0.1199 Each pulse is scaled as to 
have a E-field strength of 0.5 V/Ang
depending on L_x, L_y and L_z
[...]
&REAL_TIME_PROPAGATION
APPLY_DELTA_PULSE
DELTA_PULSE_DIRECTION ${POL}
DELTA_PULSE_SCALE ${PULSE_SCALE}
PERIODIC .TRUE.
PROPAGATOR ETRS
MAX_ITER 5000
MAT_EXP ARNOLDI
INITIAL_WFN RESTART_WFN
EPS_ITER 1.0E-8
&END REAL_TIME_PROPAGATION
[...]
&PRINT
&MOMENTS
REFERENCE COM
FILENAME =${FILE}.dip.dat
&END MOMENTS
&END PRINT
&END DFT
[...]


Thank you very much for commenting on it!
Cheers,
Roger
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