Pump and Probe: Difference between revisions
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if it is not the case please check these tutorials: [[Tutorials#Non_linear_response]] | if it is not the case please check these tutorials: [[Tutorials#Non_linear_response]] | ||
We start from the | We start from the h-BN monolayer with an in place lattice constant a=4.72431525 a.u. and a box large 40 a.u. in the z-direction. | ||
for ABINIT or QuantumEspresso can be found here [[Tutorials]]. We used | Standard DFT input for hBN monolayer for ABINIT or QuantumEspresso can be found here [[Tutorials]]. <br> | ||
We used 100 bands in the non-self consistent calculation. | |||
In our example we choose direction [0,1,0] for the pump and the probe. We generate the ypp.in to remove symmetries with the command <span style="color:blue">ypp -y</span> and we modify it as: | In our example we choose direction [0,1,0] for the pump and the probe. We generate the ypp.in to remove symmetries with the command <span style="color:blue">ypp -y</span> and we modify it as: | ||
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then we go in the FixSymm directory and run again the setup. Now we calculate collisions, | then we go in the FixSymm directory and run again the setup. Now we calculate collisions, | ||
since we want to include excitonic effects in the calculations. Using the command: <span style="color:blue">yambo_nl -v h+sex+cvonly -e -X s</span>: | since we want to include excitonic effects in the calculations. Using the command: <span style="color:blue">yambo_nl -v h+sex+cvonly -e -X s -r</span>: | ||
collisions # [R] Collisions | collisions # [R] Collisions | ||
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X_Threads=0 # [OPENMP/X] Number of threads for response functions | X_Threads=0 # [OPENMP/X] Number of threads for response functions | ||
RT_Threads=0 # [OPENMP/RT] Number of threads for real-time | RT_Threads=0 # [OPENMP/RT] Number of threads for real-time | ||
RandQpts= 30000000 # [RIM] Number of random q-points in the BZ | |||
RandGvec= 1 RL # [RIM] Coulomb interaction RS components | |||
CUTGeo= "box Z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY.. | |||
% CUTBox | |||
0.00000 | 0.00000 | 39.00000 | # [CUT] [au] Box sides | |||
% | |||
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc | ||
% BndsRnXs | % BndsRnXs | ||
1 | | 1 | 100 | # [Xs] Polarization function bands | ||
% | % | ||
NGsBlkXs= <span style="color:red"> 5000 mHa </span> # [Xs] Response block size | NGsBlkXs= <span style="color:red"> 5000 mHa </span> # [Xs] Response block size | ||
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EXXRLvcs= <span style="color:red">10000 mHa </span> # [XX] Exchange RL components | EXXRLvcs= <span style="color:red">10000 mHa </span> # [XX] Exchange RL components | ||
CORRLvcs= <span style="color:red">10000 mHa </span> # [GW] Correlation RL components | CORRLvcs= <span style="color:red">10000 mHa </span> # [GW] Correlation RL components | ||
Revision as of 15:46, 10 January 2022
This tutorial works only with Yambo version > 5.0, that will be released soon.
In this tutorial we will show you how to setup two external fields in yambo_nl, to perform pump and probe simulation.
The input simulation parameters of these tutorial require large computational power,
we advice you to run them in parallel, or to use simplified parameters for example less bands, k-points and so on.
This tutorial supposes that you are already familiar with real-time simulation with Yambo,
if it is not the case please check these tutorials: Tutorials#Non_linear_response
We start from the h-BN monolayer with an in place lattice constant a=4.72431525 a.u. and a box large 40 a.u. in the z-direction.
Standard DFT input for hBN monolayer for ABINIT or QuantumEspresso can be found here Tutorials.
We used 100 bands in the non-self consistent calculation.
In our example we choose direction [0,1,0] for the pump and the probe. We generate the ypp.in to remove symmetries with the command ypp -y and we modify it as:
fixsyms # [R] Remove symmetries not consistent with an external perturbation % Efield1 0.000000 | 1.000000 | 0.000000 | # First external Electric Field % % Efield2 0.000000 | 1.000000 | 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 all symmetries RmTimeRev # Remove Time Reversal #RmSpaceInv # Remove Spatial Inversion
then we go in the FixSymm directory and run again the setup. Now we calculate collisions, since we want to include excitonic effects in the calculations. Using the command: yambo_nl -v h+sex+cvonly -e -X s -r:
collisions # [R] Collisions em1s # [R][Xs] Statically Screened Interaction dipoles # [R] Oscillator strenghts (or dipoles) DIP_Threads=0 # [OPENMP/X] Number of threads for dipoles X_Threads=0 # [OPENMP/X] Number of threads for response functions RT_Threads=0 # [OPENMP/RT] Number of threads for real-time RandQpts= 30000000 # [RIM] Number of random q-points in the BZ RandGvec= 1 RL # [RIM] Coulomb interaction RS components CUTGeo= "box Z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY.. % CUTBox 0.00000 | 0.00000 | 39.00000 | # [CUT] [au] Box sides % Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc % BndsRnXs 1 | 100 | # [Xs] Polarization function bands % NGsBlkXs= 5000 mHa # [Xs] Response block size % LongDrXs 0.000000 | 1.000000 | 0.000000 | # [Xs] [cc] Electric Field % XTermKind= "BG" # [X] X terminator ("none","BG" Bruneval-Gonze) % COLLBands 5 | 12 | # [COLL] Bands for the collisions % HXC_Potential= "SEX+HARTREE+CVONLY" # [SC] SC HXC Potential HARRLvcs= 10000 mHa # [HA] Hartree RL components EXXRLvcs= 10000 mHa # [XX] Exchange RL components CORRLvcs= 10000 mHa # [GW] Correlation RL components