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.
Best, Iurii 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 > INDIA > +91-9993515955 > [email protected] > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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 http://people.sissa.it/~itimrov/ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
