Error in SHG calculations
Posted: 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.
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.
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
Any suggestion will be appreciated.
Thank you in advance.