Optics at the independent particle level: Difference between revisions
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In this tutorial you will learn how to calculate optical spectra at the RPA or independent particle level for bulk hBN. | In this tutorial you will learn how to calculate optical spectra at the RPA or independent particle level for bulk hBN. | ||
[[File:CH1.png| | [[File:CH1.png|x50px|Yambo tutorial image]] | ||
== Prerequisites == | |||
* You must first complete the "How to use Yambo" tutorial | |||
* You must | |||
'''You will need''': | '''You will need''': | ||
* The <code>SAVE</code> databases for bulk hBN | * The <code>SAVE</code> databases for bulk hBN | ||
* The <code>yambo</code> executable | * The <code>yambo</code> executable | ||
* <code>gnuplot</code>, for plotting spectra | * <code>gnuplot</code>, for plotting spectra | ||
== Choosing input parameters == | == Choosing input parameters == | ||
Enter the folder for bulk hBN that contains the SAVE directory. If you have already worked in this folder, you might like to clean up any old files, and run the initialization again: | Enter the folder for bulk hBN that contains the SAVE directory, and generate the input file. From <code>yambo -H</code> you should understand that the correct option is <code>yambo -o c</code>. Let's add some command line options: | ||
<!--If you have already worked in this folder, you might like to clean up any old files, and run the initialization again: | |||
cd YAMBO_TUTORIALS/hBN/YAMBO | cd YAMBO_TUTORIALS/hBN/YAMBO | ||
rm yambo.in SAVE/ndb.* | rm yambo.in SAVE/ndb.* | ||
yambo | yambo | ||
Take care to '''not''' delete the <code>ns.*</code> files. | Take care to '''not''' delete the <code>ns.*</code> files. --> | ||
$ cd YAMBO_TUTORIALS/hBN/YAMBO | |||
$ yambo -o c -F yambo.in_IP -J Full | |||
yambo -o c -F yambo.in_IP -J Full | |||
This corresponds to optical properties in G-space at the independent particle level (<code>Chimod= "IP"</code>). | This corresponds to optical properties in G-space at the independent particle level (<code>Chimod= "IP"</code>). | ||
Let's calculate just for ''q''->0, which is always the first q-point, by changing the appropriate flag in the input file: | Let's calculate just for ''q''->0, which is always the first q-point, by changing the appropriate flag in the input file: | ||
Revision as of 17:11, 24 March 2017
In this tutorial you will learn how to calculate optical spectra at the RPA or independent particle level for bulk hBN.
Prerequisites
- You must first complete the "How to use Yambo" tutorial
You will need:
- The
SAVEdatabases for bulk hBN - The
yamboexecutable gnuplot, for plotting spectra
Choosing input parameters
Enter the folder for bulk hBN that contains the SAVE directory, and generate the input file. From yambo -H you should understand that the correct option is yambo -o c. Let's add some command line options:
$ cd YAMBO_TUTORIALS/hBN/YAMBO $ yambo -o c -F yambo.in_IP -J Full
This corresponds to optical properties in G-space at the independent particle level (Chimod= "IP").
Let's calculate just for q->0, which is always the first q-point, by changing the appropriate flag in the input file:
% QpntsRXd 1 | 1 | # [Xd] Transferred momenta %
Save the input file and launch the code, keeping the command line options as before (i.e., just remove the lower case options):
$ yambo -F yambo.in_IP -J Full ... <---> [05] Optics <---> [LA] SERIAL linear algebra <---> [DIP] Checking dipoles header <---> [x,Vnl] computed using 4 projectors <---> [M 0.017 Gb] Alloc WF ( 0.016) <---> [WF] Performing Wave-Functions I/O from ./SAVE <01s> Dipoles: P and iR (T): |########################################| [100%] 01s(E) 01s(X) <01s> [M 0.001 Gb] Free WF ( 0.016) <01s> [DIP] Writing dipoles header <01s> [X-CG] R(p) Tot o/o(of R) : 5501 52992 100 <01s> Xo@q[1] |########################################| [100%] --(E) --(X) <01s> [06] Game Over & Game summary