Dear Martin,
I am not sure what can be the reason of this error. It seems a problem with the file s.dbph_000003. Maybe you can repeat the calculation for that file and try again (remove the ndb.gkkp* files before doing again the ypp_ph step).
Alejandro.
Electron-Phonon effects
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- amolina
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Re: Electron-Phonon effects
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
- amolina
- Posts: 135
- Joined: Fri Jul 15, 2011 11:23 am
- Location: Valencia, Spain
- Contact:
Re: Electron-Phonon effects
Dear Martin,martinspenke wrote:Dear Alejandro,
When i use the secant method i end up with a segmentation error while running G0W0 calculation.
I obtain no error from other solvers. However, when i use the newton solver, it only performs electron-phonon self energy calculation and NO G0W0 calculation
(for electron electron part) as in the case of secant method using the same input file. Is this normal ?
indeed it seems a bug. I will check it and I will write you when is solved. In the meanwhile you can use the newton solver.
I am not sure, but I guess they are not calculated when you calculate the QP correction due to the electron-phonon interaction.martinspenke wrote:In the QP file you see that LDA and HF are simply zero, why ?
Well, it can happen that the QP approximation is not longer valid for that specific point. Remember that the tutorial uses non-converged parameters.martinspenke wrote:From time to time i see unphysical Z factor (larger than 1), why ?
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
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- Posts: 149
- Joined: Tue Apr 08, 2014 6:05 am
Re: Electron-Phonon effects
Dear Alejandro,
many thanks for your replies.
Since for now due to technical problems i can not run electron-phonon calculations on my desired systems, i like to know from your experiences that
whether inclusion of dynamical effects increases or decreases the electronic band gap ?
Bests
Martin
many thanks for your replies.
Since for now due to technical problems i can not run electron-phonon calculations on my desired systems, i like to know from your experiences that
whether inclusion of dynamical effects increases or decreases the electronic band gap ?
Bests
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany
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- Posts: 6
- Joined: Mon Jan 09, 2012 11:22 am
Re: Electron-Phonon effects
Dear all,
i would like to evaluate the lifetime of an exciton state due to electron-phonon interactions in a few simple small oligothiophene molecules, following the steps highlighted in the electron-phonon tutorial on the yambo website.
My question is related on how i have to treat the Gamma divergence of the electron-phonon matrix g since, having an isolated molecule, my calculations would be carried on only at Gamma point for k (electrons) and q (phonons) grids, and the spherical RIM method suggested in the tutorial would give a null result when dealing with a single q=(0,0,0).
In your opinion, is there any other way to treat such divergence?
Best regards
Fabrizio Gala
University of Rome, “La Sapienza”, Italy.
i would like to evaluate the lifetime of an exciton state due to electron-phonon interactions in a few simple small oligothiophene molecules, following the steps highlighted in the electron-phonon tutorial on the yambo website.
My question is related on how i have to treat the Gamma divergence of the electron-phonon matrix g since, having an isolated molecule, my calculations would be carried on only at Gamma point for k (electrons) and q (phonons) grids, and the spherical RIM method suggested in the tutorial would give a null result when dealing with a single q=(0,0,0).
In your opinion, is there any other way to treat such divergence?
Best regards
Fabrizio Gala
University of Rome, “La Sapienza”, Italy.
-
- Posts: 169
- Joined: Sat Aug 17, 2019 2:48 pm
Re: Electron-Phonon effects
Dear Yambo developers,
I have generated the ndb.elph_gkkp_fragment_** database files in the SAVE folder! But somehow not able to use them in further calculations!
I want to compute GW and also BSE with electron-phonon interaction but don't know the run-level for the yambo_ph to activate the electron-phonon flags in the input file! In my input, there is no variable appearing for the el-ph in the bse and GW input file!
I tried to manually put the
in the BSE input file, but it does not work!
Similarly, there seems to be other phonon variables too as mentioned in this thread like:
I am using Yambo 4.4! while this thread and the variables mentioned above seem to be from a pretty old Yambo version!
However, there must be some el-ph variables in the newer versions too!
After doing QE phonon database and ndb.elph_gkkp_fragment. I tried to do yambo_ph (xyz)
where xyz = -b -o b -k sex -y h -V all -F bse.in (For BSE with el-ph), same run-level we use for the BSE with Yambo!
and xyz = -F yambo.in -g n -p p -V all (For GW + elph), as we do normally.
Input files were generated and I was able to run them with yambo_ph, but there was no phonon variable! and also no indication in the report and log that yambo_ph is reading the saved phonon database in SAVE!
Q2: And can one use Bosonic temp variables in Yambo to calculate BSE@ finite temperatures?
Any help will be highly appreciated!
my bse input file!
Thanks,
I have generated the ndb.elph_gkkp_fragment_** database files in the SAVE folder! But somehow not able to use them in further calculations!
I want to compute GW and also BSE with electron-phonon interaction but don't know the run-level for the yambo_ph to activate the electron-phonon flags in the input file! In my input, there is no variable appearing for the el-ph in the bse and GW input file!
I tried to manually put the
Code: Select all
el_ph_corr # [R] Electron-Phonon Correlation
Similarly, there seems to be other phonon variables too as mentioned in this thread like:
Code: Select all
GphBRnge= 50 # [ELPH] G[W] bands range
FANdEtresh=0.1000E-5 eV # [ELPH] Energy treshold for Fan denominator
DWdEtresh=0.1000E-5 eV # [ELPH] Energy treshold for DW denominator
However, there must be some el-ph variables in the newer versions too!
After doing QE phonon database and ndb.elph_gkkp_fragment. I tried to do yambo_ph (xyz)
where xyz = -b -o b -k sex -y h -V all -F bse.in (For BSE with el-ph), same run-level we use for the BSE with Yambo!
and xyz = -F yambo.in -g n -p p -V all (For GW + elph), as we do normally.
Input files were generated and I was able to run them with yambo_ph, but there was no phonon variable! and also no indication in the report and log that yambo_ph is reading the saved phonon database in SAVE!
Q2: And can one use Bosonic temp variables in Yambo to calculate BSE@ finite temperatures?
Any help will be highly appreciated!
my bse input file!
Code: Select all
#
# __ __ ________ ___ __ __ _______ ______
# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\
# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \
# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \
# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \
# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \
# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/
#
#
# GPL Version 4.3.3 Revision 139. (Based on r.16814 h.4b029d
# MPI Build
# http://www.yambo-code.org
#
em1s # [R Xs] Static Inverse Dielectric Matrix
optics # [R OPT] Optics
bss # [R BSS] Bethe Salpeter Equation solver
bse # [R BSE] Bethe Salpeter Equation.
bsk # [R BSK] Bethe Salpeter Equation kernel
el_ph_corr # [R] Electron-Phonon Correlation
ElecTemp= 0.02585 eV # Electronic Temperature
FFTGvecs= 4111 RL # [FFT] Plane-waves
Chimod= "hartree" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
BSEmod= "retarded" # [BSE] resonant/retarded/coupling
BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX
BSSmod= "h" # [BSS] (h)aydock/(d)iagonalization/(i)nversion/(t)ddft`
BSENGexx= 26229 RL # [BSK] Exchange components
BSENGBlk= 5 Ry # [BSK] Screened interaction block size
#WehCpl # [BSK] eh interaction included also in coupling
% KfnQP_E
0.420000 | 1.000000 | 1.000000 | # [EXTQP BSK BSS] E parameters (c/v) eV|adim|adim
%
% BEnRange
0.00000 | 6.00000 | eV # [BSS] Energy range
%
% BDmRange
0.10000 | 0.10000 | eV # [BSS] Damping range
%
BEnSteps=200 # [BSS] Energy steps
% BLongDir
1.000000 | 1.000000 | 1.000000 | # [BSS] [cc] Electric Field
%
% BSEBands
2 | 10 | # [BSK] Bands range
%
BSHayTrs= -0.02000 # [BSS] Relative [o/o] Haydock treshold. Strict(>0)/Average(<0)
% BndsRnXs
1 | 40 | # [Xs] Polarization function bands
%
NGsBlkXs= 5 Ry # [Xs] Response block size
% DmRngeXs
0.10000 | 0.10000 | eV # [Xs] Damping range
%
% LongDrXs
1.000000 | 1.000000 | 1.000000 | # [Xs] [cc] Electric Field
%
Haseeb Ahmad
MS - Physics,
LUMS - Pakistan
MS - Physics,
LUMS - Pakistan