BndsRnXp stays the same at 10

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BndsRnXp stays the same at 10

Postby nice_ayoub » Sun Oct 01, 2017 5:39 pm

Hi,
I just finished the tutorial about GW calculation in hBN, and I want to try this example in SiC example.
Well, in converging test of BndsRnXp and NGsBlkXp, I did an automated .sh file to create new input files,
and it did its job well, in the same sh file, I start the calculations,
first the BndsRnXp don't change in the report .qp files, all stays the same at 10, while NGsBlkXp changes.


input

HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
ppa # [R Xp] Plasmon Pole Approximation
gw0 # [R GW] GoWo Quasiparticle energy levels
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
EXXRLvcs= 40 Ry # [XX] Exchange RL components
Chimod= "" # [X] IP/Hartree/ALDA/LRC/BSfxc
% BndsRnXp
1 | 20| # [Xp] Polarization function bands
%
NGsBlkXp= 1 Ry # [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 | 10 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
%QPkrange # [GW] QP generalized Kpoint/Band indices
30| 30| 4|5|
%

Output

# .-Input file : 20_1.in
# | em1d # [R Xd] Dynamical Inverse Dielectric Matrix
# | ppa # [R Xp] Plasmon Pole Approximation
# | HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
# | gw0 # [R GW] GoWo Quasiparticle energy levels
# | BoseTemp= 0.02585 eV # Bosonic Temperature
# | FFTGvecs= 6471 RL # [FFT] Plane-waves
# | X_all_q_CPU= "4.4.1.1" # [PARALLEL] CPUs for each role
# | X_all_q_ROLEs= "c.v.k.q" # [PARALLEL] CPUs roles (q,k,c,v)
# | SE_CPU= "4.2.2" # [PARALLEL] CPUs for each role
# | SE_ROLEs= "b.qp.q" # [PARALLEL] CPUs roles (q,qp,b)
# | EXXRLvcs= 40 Ry # [XX] Exchange RL components
# | Chimod= "" # [X] IP/Hartree/ALDA/LRC/BSfxc
# | % BndsRnXp
# | 1 | 10 | # [Xp] Polarization function bands
# | %
# | NGsBlkXp= 1 Ry # [Xp] Response block size
# | % LongDrXp
# | 0.1000E-4 | 0.000 | 0.000 | # [Xp] [cc] Electric Field
# | %
# | PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
# | % GbndRnge
# | 1 | 10 | # [GW] G[W] bands range
# | %
# | GDamping= 0.10000 eV # [GW] G[W] damping
# | dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
# | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
# | %QPkrange # [GW] QP generalized Kpoint/Band indices
# | 30| 30| 4| 5|
# | %




Similary probleme found in the same tutorial, when I do NGsBlkXp= 5, always reports NGsBlkXp=6. I don t know why.

I use yambo 4.1.2
S.Ayoub
University Mohammed V, Rabat
nice_ayoub
 
Posts: 6
Joined: Fri Jul 07, 2017 11:58 am

Re: BndsRnXp stays the same at 10

Postby Daniele Varsano » Sun Oct 01, 2017 8:31 pm

Dear S. Ayoub,
Some possible explanations:
1) BndsRnXp. Check how many bands do you have calculated in the nscf calculations. If in the databases you have 10 bands you can't ask for more. You can find this information at the beginning of the report file. In this case you need to calculate more empty bands.
2) NGsBlkXp: have you specified 5 Ry, or just 5? If they are RL yambo consider the integer number needed to close the G vector shells. You can also check in the report if the ndb.pp is read form a previous calculations, in the report you have the header of the databases and you can check if it is indicated RD (so it is read) or WR, so it is calculated and written.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Daniele Varsano
 
Posts: 1950
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Re: BndsRnXp stays the same at 10

Postby nice_ayoub » Sun Oct 01, 2017 9:44 pm

Thank you so much Dr.Daniele
Your answer helped me a lot.
appreciate it
S.Ayoub
University Mohammed V, Rabat
nice_ayoub
 
Posts: 6
Joined: Fri Jul 07, 2017 11:58 am


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