Yambo Community Forum

Posted: **Fri Feb 21, 2020 9:59 pm**

Thanks Daniele,

That's what I am trying to do now. But I think for TDDFT lrc is not supported in eh space! we can do ALDA in transition space. Right? but I am not using LDA from the beginning...

And when I run yambo -F filename -o b -k ip, the input file is generated for BSE!

Code: Select all

# GPL Version 4.5.0 Revision 9122. (Based on r.17089 h.6b5c70e8d)     
#                                                                     
#                  MPI+SLK+OpenMP Build                               
#                http://www.yambo-code.org                            
#
optics                         # [R OPT] Optics
bse                            # [R BSE] Bethe Salpeter Equation.
tddft                          # [R   K] Use TDDFT kernel
NLogCPUs=0                     # [PARALLEL] Live-timing CPU`s (0 for all)
PAR_def_mode= "balanced"       # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
BS_CPU= ""                     # [PARALLEL] CPUs for each role
BS_ROLEs= ""                   # [PARALLEL] CPUs roles (k,eh,t)
BS_nCPU_LinAlg_INV= 1          # [PARALLEL] CPUs for Linear Algebra
BS_nCPU_LinAlg_DIAGO= 1        # [PARALLEL] CPUs for Linear Algebra
DIP_CPU= "1 4 1"                    # [PARALLEL] CPUs for each role
DIP_ROLEs= "k c v"                  # [PARALLEL] CPUs roles (k,c,v)
X_Threads=0                    # [OPENMP/X] Number of threads for response functions
DIP_Threads=0                  # [OPENMP/X] Number of threads for dipoles
K_Threads=0                    # [OPENMP/BSK] Number of threads for response functions
BSEmod= "retarded"             # [BSE] resonant/retarded/coupling
BSKmod= "IP"              # [BSE] IP/Hartree/HF/ALDA/SEX
BSENGexx=  20      Ry      # [BSK] Exchange components
% BSEBands
    50 |  350 |                 # [BSK] Bands range
%

Apart from changing to BSKmod= "IP", what else do I need to change for RPA/TDDFT? here BSEBands will act like polarization function bands in IP and TDDFT calculations?

Thanks,

Posted: **Fri Feb 21, 2020 10:04 pm**

But I think for TDDFT lrc is not supported in eh space! we can do ALDA in transition space. Right?

Right, LRC is not supported.

And when I run yambo -F filename -o b -k ip, the input file is generated for BSE!

Yes you need to change the BSKmod to IP

what else do I need to change for RPA/TDDFT? here BSEBands will act like polarization function bands in IP and TDDFT calculations?

Yes, the meaning of the bands is the same.
If you want to include the local-field you need to set BSKmod=Hartree and converge with respect BSENGexx.

Please note that in an "IP" calculation the analysis of the spectrum does not make much sense, in the sense that it is straightforward as the transition do not mix.

Best,
Daniele

Yambo Community Forum

results of ypp

Re: results of ypp

Re: results of ypp