[Pw_forum] Optical Properties Problem

Iurii Timrov itimrov at sissa.it
Mon Jun 8 18:23:07 CEST 2015

You must perform the Lanczos calculation along 3 directions: X, Y, and Z 
by setting ipol = 4 in the input file for the turbo_lanczos.x code, and 
ipol = 4 in the input file for the turbo_spectrum.x code. In this way 
you will obtain the polarisability tensor Chi and the oscillator 
strength S. If you want the dependence of Chi and S on the wavelength 
(in nm), you must specify units=2 and specify the parameters start, end, 
increment in nm. Or, otherwise, you can convert Ry to nm. See the 
documentation in TDDFPT/Doc.


On 2015-06-08 13:30, Amreen Bano wrote:
> I am performing optical properties with few compounds. I have done the
> SCF calculation at gamma successfully. also i have done the lanzos.x
> and spetrum.x files but I am getting only Chi with omega(Ry). how do i
> get absorption spetra with respect to wave number?
> kindly suggest me correct path.
> Thanks in advance
> best regards--
> Amreen Bano
> Department of Physics,
> Barkatullah University,
> Bhopal-462 026
> +91-9993515955
> banoamreen.7 at gmail.com
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Dr. Iurii TIMROV
Postdoctoral Researcher
SISSA - International School for Advanced Studies
Condensed Matter Sector
Via Bonomea n. 265,
Trieste 34151, Italy
(+39) 04 03 78 74 77

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