Yambo Community Forum

Posted: **Thu Mar 14, 2024 5:45 am**

Dear developers,

I tried to analyze the 11th exciton(Q-index is 11 in BSEQptR) using 'ypp -e s 11'. And the SAVE/ folder has all the things we need, such as ndb.BS_diago_Q11,ndb.BS_head_Q11,ndb.BS_PAR_Q11... There are also similar files of the first exciton because i have calculated the first exciton and used 'ypp -e s 1' before. But when i using 'ypp -e s 11' to get the information of 11th exciton, it gives me the results of the first exciton!

Code: Select all

 <---> [01] MPI/OPENMP structure, Files & I/O Directories
 <---> MPI Cores-Threads   : 1(CPU)-48(threads)
 <---> [02] Y(ambo) P(ost)/(re) P(rocessor)
 <---> [03] Core DB
 <---> :: Electrons             : 38.00000
 <---> :: Temperature           : 0.000000 [eV]
 <---> :: Lattice factors       :  7.95497   6.88921  37.79451 [a.u.]
 <---> :: K points              :  44
 <---> :: Bands                 : 120
 <---> :: Symmetries            : 12
 <---> :: RL vectors            : 163821
 <---> [04] K-point grid
 <---> :: Q-points   (IBZ):  44
 <---> :: X K-points (IBZ):  44
 <---> [05] CORE Variables Setup
 <---> [05.01] Unit cells
 <---> [05.02] Symmetries
 <---> [05.03] Reciprocal space
 <---> [05.04] K-grid lattice
 <---> Grid dimensions      :  20  20
 <---> [05.05] Energies & Occupations
 <---> [06] Excitonic Properties @ Q-index #1
 <---> [07] Reporting sorted Energies and Strengths
 <--->  Sorting energies
 <---> [08] Timing Overview
 <---> [09] Memory Overview
 <---> [10] Game Over & Game summary

I want to know how to get the results of the 11th exciton using ypp?
Thanks in advance

Haozhe Li
PhD Candidate
Department of Physics
Fudan University
China

Posted: **Thu Mar 14, 2024 6:46 am**

Dear developers,

I just tested the condition which i only calculate the exciton with the BSEQptR set to 11, like this:

Code: Select all

% BSEQptR
 11 | 11 |                             # [BSK] Transferred momenta range
%

and used "ypp -e s 11" to get the results.
But i got the message like this:

Code: Select all

 <---> [05.05] Energies & Occupations
 <---> [06] Excitonic Properties @ Q-index #1
 <---> [WARNING] ndb.BS_diago not found
 <---> [WARNING] BSE databases not found.
 <---> [07] Timing Overview
 <---> [08] Memory Overview
 <---> [09] Game Over & Game summary

I have checked the SAVE/ folder, and there are these files in the folder (ndb.BS_diago_Q11, ndb.BS_head_Q11, ndb.BS_PAR_Q11)

Please give me some advice. (PS: The version of yambo is Version 5.2.0 Revision 22427 Hash (prev commit) 49ca835f5)
Thanks in advance!

Haozhe Li
PhD Candidate
Department of Physics
Fudan University
China

Posted: **Thu Mar 14, 2024 5:32 pm**

Dear Haozhe,

you can sign your posts by filling the signature in your user profile so that you do not need to write it in every post.

Please note that BSEQptR=11 is not the 11th exciton, here you are calculating all the excitons with finite momentum corresponding to Q index=11.
The command:

Code: Select all

>ypp -e s

will sort the excitons and by default is qpt=1, if you want to sort the exciton with finite momentum iq=11 the correct syntax is:

Code: Select all

>ypp -e s -b 11

in general, by typing:

Code: Select all

>ypp -h

you have a help on the usage of the ypp command line.

Best,
Daniele

Posted: **Fri Mar 15, 2024 5:37 am**

Dear Daniele,

Thanks a lot for your helpful advice

Yambo Community Forum

Sort exciton using ypp -e s

Sort exciton using ypp -e s

Re: Sort exciton using ypp -e s

Re: Sort exciton using ypp -e s

Re: Sort exciton using ypp -e s