ypp -s s -V qp

[mojtaba]

Dear All
I for obtain the QP density of states, doing following step for Si:
1-The yambo.in generated by command line of "yambo - g n -p p" is posted as following:
________________________________________________________________________
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
EXXRLvcs= 9185 RL # [XX] Exchange RL components
% QpntsRXp
1 | 8 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 50 | # [Xp] Polarization function bands
%
NGsBlkXp= 150 RL # [Xp] Response block size
% LongDrXp
1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 20 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evalute Z factors
DysSolver= "n" # [GW] Dyson Equation solver (`n`,`s`,`g`)
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 8| 1|50|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 8| 0.0|-1.0|
%
_____________________________________________________________________________
2-Then, ypp.in generated by command line of "ypp -s s -V qp" is posted as follow:
_____________________________________________________________________________
dos # [R] DOS
electrons # [R] Electrons (and holes)
GfnQPdb= "E < /SAVE/db.QP" # [EXTQP G] Database
GfnQP_N= 1 # [EXTQP G] Interpolation neighbours
% GfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP G] E parameters (c/v) eV|adim|adim
%
% GfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (valence) eV|adim|eV^-1
%
% GfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (conduction) eV|adim|eV^-1
%
GfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP G] Z factor (c/v)
% DOS_bands
1 | 200 | # DOS bands
%
DOS_broad= 0.10000 eV # Broadening of the DOS
________________________________________________________________________________
But the QP density of states for energy up of 0.39(eV) is zero. could you please tell me from where the problem originate? I send a file attachmen of (Figure QP DOS) and Calculation of (PW-DFT).

[Daniele Varsano]

Dear mojtaba,
please fill your signature with your affiliation. This is a rule of the forum.
Can you post the report file of your GW calculations?

Best,
Daniele

[mojtaba]

Dear Daniele,
Thank you for your reply,
Mojtaba Ashhadi,
PhD of student, School Physics, Damghan University, Damghan, Iran

[Daniele Varsano]

Dear Mojtaba,
the problem is not yours, actually the current release takes into account the occupation numbers, so the dos is
displayed for occupied bands only (plus some smearing due to the Fermi-Dirac distribution). In order to choose about this option,
a patch will be inserted tomorrow, so invite you to update to the latest snapshot in the next days.
Best,

Daniele

PS: you can fill your signature in your profile, in order to avoid to write it at each post.

[mojtaba]

Dear Daniele,
Thank you for your reply,
how i can takes into account of empty bands?
i change "1 | 20 |" to "1 | 50 |" in "GbndRnge" but still the QP density of states for energy almost up of 0.39(eV) is zero.
____________________________________________________________________________________________________
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
EXXRLvcs= 9185 RL # [XX] Exchange RL components
% QpntsRXp
1 | 8 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 50 | # [Xp] Polarization function bands
%
NGsBlkXp= 150 RL # [Xp] Response block size
% LongDrXp
1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 50 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evalute Z factors
DysSolver= "n" # [GW] Dyson Equation solver (`n`,`s`,`g`)
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 8| 1|50|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 8| 0.0|-1.0|
%
___________________________________________________________________________________

[claudio]

Dear Mojtaba

I just applied the patch to Yambo.
Please download the last version from SVN, and try again.
In the input file you will find a new flag:

#PrtOccOnly # Occupied states only

to choose if you want all the states or the occupied only.

regards
claudio

[mojtaba]

Dear all,
Thank you for your reply,
would you please give link download of the last version from SVN?

[Daniele Varsano]

Dear Mojaba,
in the download section of the webpage:
http://www.yambo-code.org/download.php
you can follow the instructions for downloading the svn version from the QE-forge repository.
Best,
Daniele

[mojtaba]

Dear all,
Thank you for reply,
we download the the last version from SVN, and have install in our system. Do we need to reinstall of yambo? Or not, we should add a sentence in command line of "yambo - g n -p p" ?

[Daniele Varsano]

Dear Mojtaba,
once downloaded the new sources, you have to compile it again of course.
The databases you produced (db.QP) with the old sources should be valid, so you have just to rerun the postprocessing
ypp -s s -V qp
and the new flag should appear in the input file. Note that the new source is still in testing process, any feedback on possible bugs and
errors are very welcome.
Best,
Daniele