Angular dependence of non-linear response: Difference between revisions
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In this tutorial we suppose you already know how to calculate non-linear reponse with Yambo, <br> | In this tutorial we suppose you already know how to calculate non-linear reponse with Yambo, <br> | ||
if this is not the case please have a look to the tutorials: [https://www.yambo-code.eu/wiki/index.php/Tutorials_standalone#Real_time_&_Non_linear_response Non linear response] | if this is not the case please have a look to the tutorials: [https://www.yambo-code.eu/wiki/index.php/Tutorials_standalone#Real_time_&_Non_linear_response Non linear response] | ||
Run DFT calculation, import the wave-function and run the setup. Then | |||
== Remove symmetries == | |||
We remove symmetries in all the plane where we want to study the angular dependence | |||
Using the command <span style="color:blue">ypp_nl -y</span> | |||
fixsyms | |||
# [R] Remove symmetries not consistent with an external perturbation | |||
% Efield1 | |||
<span style="color:red"> 0.000000 | 1.000000 | 0.000000 | </span> # First external Electric Field | |||
% | |||
% Efield2 | |||
<span style="color:red"> 1.000000 | 0.000000 | 0.000000 | </span> # Additional external Electric Field | |||
% | |||
BField= 0.000000 T # [MAG] Magnetic field modulus | |||
Bpsi= 0.000000 deg # [MAG] Magnetic field psi angle [degree] | |||
Btheta= 0.000000 deg # [MAG] Magnetic field theta angle [degree] | |||
<span style="color:red">RmTimeRev </span> # Remove Time Reversal | |||
then go in the <span style="color:blue">FixSymm </span>folder and run the setup again | |||
Revision as of 10:05, 23 January 2024
In this tutorial we show how to calculate angular dependence of non-linear response using Yambo. (This tutorial requires Yambo > 5.3)
We consider as example a monolayer hBN, DFT input files can be downloaded here: hBN-2D-RT.tar.gz
In this tutorial we suppose you already know how to calculate non-linear reponse with Yambo,
if this is not the case please have a look to the tutorials: Non linear response
Run DFT calculation, import the wave-function and run the setup. Then
Remove symmetries
We remove symmetries in all the plane where we want to study the angular dependence Using the command ypp_nl -y
fixsyms # [R] Remove symmetries not consistent with an external perturbation % Efield1 0.000000 | 1.000000 | 0.000000 | # First external Electric Field % % Efield2 1.000000 | 0.000000 | 0.000000 | # Additional external Electric Field % BField= 0.000000 T # [MAG] Magnetic field modulus Bpsi= 0.000000 deg # [MAG] Magnetic field psi angle [degree] Btheta= 0.000000 deg # [MAG] Magnetic field theta angle [degree] RmTimeRev # Remove Time Reversal
then go in the FixSymm folder and run the setup again