plot exciton wavefunction

[samaneh]

Hello Developers,
I wanto to plot exciton wavefunctions
so first I run ypp -e s
then 2 outputfiles are generated (o.exc_E_sorted,o.exc_I_sorted)
and then I run ypp -e a and ypp -e w
but I don't know what is the meaning of the parameter 'States= "1 - 1"'
and what should I do when ypp.in is generated to plot exciton wavefunctions??
Thanks
S. Ataei, University of Tehran.

[Daniele Varsano]

Dear Samaneh,
this is explained in the tutorials.
If you inspect o.exc_E_sorted, you can see the excitation energies and the corresponding index associated to them.
By keyword "States" you give in input the indexes of the exciton you want to plot the excitonic wavefunctions.
States= "1 - 1" means the first exciton, States= "1 - 3" you plot the first three and so on.
Best,
Daniele

[samaneh]

Dear Daniele,
Thanks.
but when I run ypp it has the error like: " [ERROR]STOP signal received while in :[05] Excitonic Properties and [ERROR]Diago database does not contain excitonic wfs"
I attached the needed files would you please help me with this problem?!
Best

[Daniele Varsano]

Dear Samaneh,
please post also the report file of the BSE calculation.
Best,
Daniele

[samaneh]

Dear Daniele,
Thanks
I attached the report file.
Best
S. Ataei

[Daniele Varsano]

Dear Samaneh,
I had a look to the report and indeed it is written:

Code: Select all

  [WR./SAVE//db.BS_diago_Q01]---------------------------------
   BS kernel          energies      :GoWo Plasmon Pole appox.
   BSK Identifier                  :  4914
   Excitonic eigenstates included  :no
   Field direction                 :0.1000E-4  0.000     0.000

The exciton eigenstates are not included. This is most probably due because in your input file your the WRbsWF flag comes after the "%" symbol
which should not be there.

%
WRbsWF

Remove the % symbol in the input and delete the ./SAVE//db.BS_diago_Q01 database and rerun the code.
Yambo should read the BSE hamiltonian and rediagonalize it. Note that your Hamiltonian is really huge ( dimension=41472) so the direct diagonalization step will take long time. I wonder if you need all that occupied bands, may be you can try to reduce it by setting something like

Code: Select all

% BSEBands
   15 |  32 |                 # [BSK] Bands range
%

for instances, but of course this is something you need to verify.
Best,
Daniele