Error in SHG calculations

[Annie Mathew]

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.

[claudio]

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

[Annie Mathew]

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.