Angular dependence of non-linear response: Difference between revisions
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== Remove symmetries == | == Remove symmetries == | ||
We remove symmetries | We remove all symmetries | ||
Using the command <span style="color:blue">ypp_nl -y</span> | Using the command <span style="color:blue">ypp_nl -y</span> | ||
| Line 14: | Line 14: | ||
# [R] Remove symmetries not consistent with an external perturbation | # [R] Remove symmetries not consistent with an external perturbation | ||
% Efield1 | % Efield1 | ||
0.000000 | 0.000000 | 0.000000 | # First external Electric Field | |||
% | % | ||
% Efield2 | % Efield2 | ||
1.000000 | 0.000000 | 0.000000 | # Additional external Electric Field | |||
% | % | ||
BField= 0.000000 T # [MAG] Magnetic field modulus | BField= 0.000000 T # [MAG] Magnetic field modulus | ||
Bpsi= 0.000000 deg # [MAG] Magnetic field psi angle [degree] | Bpsi= 0.000000 deg # [MAG] Magnetic field psi angle [degree] | ||
Btheta= 0.000000 deg # [MAG] Magnetic field theta angle [degree] | Btheta= 0.000000 deg # [MAG] Magnetic field theta angle [degree] | ||
<span style="color:red"> | <span style="color:red">RmAllSymm </span> # Remove Time Reversal | ||
notice that in principle one could remove only the symmetries of the rotation plane plus the TimeReversal. <br> | |||
Then go in the <span style="color:blue">FixSymm </span>folder and run the setup again | |||
== Run simularions at different angles == | == Run simularions at different angles == | ||
Revision as of 11:29, 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 all symmetries Using the command ypp_nl -y
fixsyms
# [R] Remove symmetries not consistent with an external perturbation
% Efield1
0.000000 | 0.000000 | 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]
RmAllSymm # Remove Time Reversal
notice that in principle one could remove only the symmetries of the rotation plane plus the TimeReversal.
Then go in the FixSymm folder and run the setup again