wrong electron phonon correlation input file generation

[sitangshu]

Dear all,

I am using 5.0.2 version. While doing a simple yambo_ph -c ep, I get this:

#
# ____ ____ _ ____ ____ ______ ___
# |_ _||_ _| / \ |_ \ / _||_ _ \ ." `.
# \ \ / / / _ \ | \/ | | |_) | / .-. \
# \ \/ / / ___ \ | |\ /| | | __". | | | |
# _| |_ _/ / \ \_ _| |_\/_| |_ _| |__) |\ `-" /
# |______||____| |____||_____||_____||_______/ `.___."
#
#
#
# Version 5.0.2 Revision 19567 Hash 2e799474a
# Branch is
# MPI+HDF5_MPI_IO Build
# http://www.yambo-code.org
#
corrtp # [R] Correlation kind
OccTresh= 0.100000E-4 # Occupation treshold (metallic bands)
~
~
~

This part of the input file is somewhat different from the tutorial http://www.yambo-code.org/wiki/index.ph ... n_Coupling

An advice will be highly appreciated...

Regards,
Sitangshu

[sitangshu]

PS: a typical pre-work on l_gkkp_01 shows infact good result...

| Y || _ || Y || _ \ | _ |
| | ||. | ||. ||. | / |. | |
\_ _/ |. _ ||.\_/ ||. _ \ |. | |
|: | |: | ||: | ||: | \|: | |
|::| |:.|:.||:.|:.||::. /|::. |
`--" `-- --"`-- --"`-----" `-----"


<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 8.000000
<---> :: Temperature : 0.000000 [eV]
<---> :: Lattice factors : 5.110160 5.110160 5.110160 [a.u.]
<---> :: K points : 32
<---> :: Bands : 100
<---> :: Symmetries : 12
<---> :: RL vectors : 25821
<---> [04] K-point grid
<---> :: Q-points (IBZ): 32
<---> :: X K-points (IBZ): 32
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] Reciprocal space
<---> [05.04] K-grid lattice
<---> Grid dimensions : 6 6 6
<---> [05.05] Energies & Occupations
<---> [06] == Electron-Phonon Databases ==
<---> Inspecting databases ...
<---> ELPH databases: phonon frequencies and eigenvectors | | [000%] --(E) --(X)
<---> ELPH databases: phonon frequencies and eigenvectors |########################################| [100%] --(E) --(X)
<---> ELPH databases: K+Q-grid check | | [000%] --(E) --(X)
<---> ELPH databases: K+Q-grid check |########################################| [100%] --(E) --(X)
<---> :: Code generator :PWscf
<---> :: DB Kind :dressed
<---> :: Expanded :no
<---> :: Q-points(read) : 32
<---> :: Q-points(written) : 32
<---> :: K-points : 56
<---> :: Bands : 100
<---> :: Branches : 6
<---> :: Uniform sampling :no
<---> :: Symmetry expanded :no

[claudio]

Dear Sitangshu

I tried with the last yambo version,

and it works for me, using the command yambo_ph -g n -p fan -c ep -V gen

notice that I added a script to generate gkkp databases in the wiki webpage, please use that one

http://www.yambo-code.org/wiki/index.ph ... processing

and check the ypp confirm that the sampling is uniform.

best
Claudio

[sitangshu]

Many thanks Professor Claudio!
Just to let you know that we had a recent publication showing very high exciton binding energies and shg and thg coefficients: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02091

Regards
Sitangshu

[claudio]

Very good!