Yambo Community Forum

Dear all,

I have done a G0W0 calculation (yambo -g n -p p), and it finished with:
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......
<21h-58m-54s> G0W0 PPA | | [000%] --(E) --(X)
<22h-59m-37s> [M 0.011 Gb] Free WF (0.363)
<22h-59m-37s> [06.02] QP properties and I/O
<22h-59m-37s> [07] Game Over & Game summary
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See the yambo.in posted as following:
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#
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= 11733 RL # [XX] Exchange RL components
% QpntsRXp
1 | 43 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 250 | # [Xp] Polarization function bands
%
NGsBlkXp= 201 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
14 | 21 | # [GW] G[W] bands range
%
GDamping= 0.100000 eV # [GW] G[W] damping
dScStep= 0.100000 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| 43| 14|21|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 43| 0.0|-1.0|
%
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I want to know that
(1) are there some variables wrong in the input file?
(2) is the job successfully done? But it shows [000%] in G0W0 PPA process ( ... <21h-58m-54s> G0W0 PPA | | [000%] --(E) --(X) ... )

Many thanks in advance!

Dear Wei,
do you have the o.QP file in output and the db.QP database in the SAVE directory?
do you have the GW corrections results in the report file, or it is truncated?
Which version and revision of the code are you using?

Let us know,

Cheers,

Daniele

Dear Daniele,

Thank you very much for your swift reply!

"do you have the o.QP file in output and the db.QP database in the SAVE directory?"

----------------------
Yes, I got the o.qp file, and it gives the QP corrections.

"do you have the GW corrections results in the report file, or it is truncated?"

-----------------------
Yes, I got the r_HF_and_locXC_em1d_ppa_gw0 file.

From the o.qp file, some information were printed as follows:
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# K-point Band Eo E-Eo Sc(Eo)
#
1.00000 14.00000 -1.47391 -1.99603 2.43847
1.00000 15.00000 -1.47391 -1.99253 2.44218
1.00000 16.00000 -0.67134 -0.78654 2.44379
1.00000 17.00000 -0.67134 -0.78680 2.44349
1.00000 18.00000 3.39090 2.40712 -1.68689
1.00000 19.00000 3.39090 2.40878 -1.68510
1.00000 20.00000 4.02727 0.90284 -1.91883
1.00000 21.00000 5.57564 0.48341 -1.35440
... ...
-----------------------------------------------------------------------------------------------------------------------------------
The band 17 is the highest occupied state, and the band 18 is the lowest unoccupied state. It seems that the QP corrections are "significant" (is it correct?).
I am looking forward to your comments, thank you so much!

Dear Daniele,

I have also got the ndb.QP file in ./SAVE directory.

It looks your calculation went fine, anyway
we will look to the 0.00% in the standard output, which
should not be like that.
GW corrections are important: quasiparticle energies have different meaning
than KS energies. If you are treating semiconductors, KS gaps can be enormously
underestimated with respect phototemission experiments.
Anyway, as usual, several variables have to be brought to convergence.

Cheers,

Daniele

Dear Daniele,

OK, I see.
Thank you so much for your effort!