Error in SHG calculations

Questions and doubts about features of non linear optic in Yambo (yamb_nl)

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Annie Mathew
Posts: 2
Joined: Tue Jun 13, 2023 2:45 pm

Error in SHG calculations

Post by Annie Mathew » Tue Jun 13, 2023 3:13 pm

Dear all,

I am trying to calculate the SHG of AlAs (given as the tutorial in Yambo-wiki - https://www.yambo-code.eu/wiki/index.ph ... r_response). After creating the Fixsymm directory and while running the Real-time simulation for the SHG (yambo_nl), I am getting the following output.

Code: Select all

 [06] NL Start and Restart
 =========================

  
  * * * Polarization * * *
 ==========================
  Volume      305.90882813 bohr^3
  Direction 1
  Numer of k-points per string  8
  Numer of different strings    64
  Electronic Phase       -0.00156991   mod(2)
  Ionic      Phase        0.25000000   mod(1)
  Total      Phase        0.24843009   mod(1)
  Polarization        1.87891238  mod( 7.56314342) (e/Volume).bohr
  Polarization        0.00614207  mod( 0.02472352) e/bohr^2
  Polarization        0.35141687  mod( 1.41455037) C/m^2
  
  Direction 2
  Numer of k-points per string  8
  Numer of different strings    64
  Electronic Phase       -0.00156992   mod(2)
  Ionic      Phase        0.25000000   mod(1)
  Total      Phase        0.24843008   mod(1)
  Polarization        1.87891235  mod( 7.56314342) (e/Volume).bohr
  Polarization        0.00614207  mod( 0.02472352) e/bohr^2
  Polarization        0.35141687  mod( 1.41455037) C/m^2
However, the output is terminated halfway through '[06] NL Start and Restart' without any error. 'o.e_total_F1', 'o.external_potential_F1' and 'o.polarization_F1' files are created during this calculation. I ran the calculations using both Yambo version 5.1.2 and version 4.5 giving me the same output.

Any suggestion will be appreciated.

Thank you in advance.
Annie Mathew
PhD student
Cardiff University

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claudio
Posts: 436
Joined: Tue Mar 31, 2009 11:33 pm
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Re: Error in SHG calculations

Post by claudio » Wed Jun 14, 2023 10:14 am

Dear Annie

are the files o.e_total_F1', 'o.external_potential_F1' and 'o.polarization_F1' full?
may you plot the polarization file?

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

Annie Mathew
Posts: 2
Joined: Tue Jun 13, 2023 2:45 pm

Re: Error in SHG calculations

Post by Annie Mathew » Thu Jun 15, 2023 3:40 pm

Dear Claudio,

Thank you for the reply. Yes, 'o.e_total_F1', 'o.external_potential_F1' and 'o.polarization_F1' files are full. Please see the attached polarisation plot - I plotted the polarisation components in x, y and z directions seperately.

Thanks in advance.
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Annie Mathew
PhD student
Cardiff University

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