Yambo Community Forum

Posted: **Tue Jan 17, 2017 4:26 am**

Dear all,
I try to calculate the dielectric function with Drude term.
I manually added Drude term by using equation in the figure.
https://drive.google.com/file/d/0B3eXIE ... sp=sharing

Yambo result and my result for real part of dielectric function show same.
However, Yambo result and my result for imaginary part are different.
Equation or approximation is 3rd order equation of inverse omega.
Yambo result shows 2nd order equation and my speculated equation shows close result.

Here is magnified figure.
https://drive.google.com/open?id=0B3eXI ... k5tYWNkdUU
I feel confused and try to clarify the calculation.
So, I ask help to solve it.
Do I miss some terms in the equation?
Thank you.

Best regards,
KISUNG KANG

Posted: **Tue Jan 31, 2017 4:17 pm**

Hello,
I am still struggling with this problem.
With QWscf+Yambo, this shows the same trend.
Is there any advice for me?
Thank you!

Best regards,
KISUNG KANG

Posted: **Tue Jan 31, 2017 4:39 pm**

Dear Kisung Kang,
what kind of calculation are you doing? As you did not post any input I do not know if you are doing an independent-particle calculations or other effects are added.
May be you want to spot the difference with respect your calculation looking inside the code. The Drude term is calculated in:

Code: Select all

./src/pol_function/X_drude.F

When plotting the spectra pay attention to the mode of the response function (causal. resonant.time-ordered).

Best,

Daniele

Posted: **Tue Jan 31, 2017 4:44 pm**

Thank you for response!
I am try to do magneto-optical Kerr effect (MOKE) calculation.
Here is my input file for Yambo.

Code: Select all

#                                                           
#  /$$     /$$ /$$$$$$  /$$      /$$ /$$$$$$$   /$$$$$$     
# |  $$   /$$//$$__  $$| $$$    /$$$| $$__  $$ /$$__  $$    
#  \  $$ /$$/| $$  \ $$| $$$$  /$$$$| $$  \ $$| $$  \ $$    
#   \  $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$  | $$    
#    \  $$/  | $$__  $$| $$  $$$| $$| $$__  $$| $$  | $$    
#     | $$   | $$  | $$| $$\  $ | $$| $$  \ $$| $$  | $$    
#     | $$   | $$  | $$| $$ \/  | $$| $$$$$$$/|  $$$$$$/    
#     |__/   |__/  |__/|__/     |__/|_______/  \______/     
#                                                           
#              Version 3.3.1 Revision 2085                  
#               http://www.yambo-code.org                   
#
optics                       # [R OPT] Optics
bse                          # [R BSE] Bethe Salpeter Equation.
BSEmod= "causal"             # [BSE] resonant/causal/coupling
BSKmod= "IP"                 # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc
Gauge= "length"              # [BSE] Gauge (length|velocity). In metals length misses An-Hall
EvalKerr                     # [BSE] Compute the Kerr effect
AnHall                       # [BSE] Compute the anomalous Hall effect and if length add it to eps
DrudeWBS= ( 4.800000 , 5.650000 )  eV  # [BSE] Drude plasmon
% BEnRange
 0.000000 | 8.000000 | eV    # [BSS] Energy range
%
% BDmRange
 0.300000 | 0.500000 | eV    # [BSS] Damping range
%
BEnSteps=  400               # [BSS] Energy steps
% BLongDir
 1.000000 | 0.000000 | 0.000000 |        # [BSS] [cc] Electric Field
%
% BSEBands
  1 | 30 |                   # [BSK] Bands range
%

Based on your advice, I am supposed to understand X_Drude.F code.
Thank you!

Best regards,
KISUNG KANG

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