NGsBlkXp changed after run

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano

Post Reply
User avatar
hammouri
Posts: 34
Joined: Fri Feb 09, 2018 11:25 pm

NGsBlkXp changed after run

Post by hammouri » Thu Apr 07, 2022 10:01 am

Hello,
I noticed the value of NGsBlkXp changed from the value I used in the input file, see below:
In this input I used NGsBlkXp=5

Code: Select all

HF_and_locXC                     # [R] Hartree-Fock
gw0                              # [R] GW approximation
ppa                              # [R][Xp] Plasmon Pole Approximation for the Screened Interaction
dyson                            # [R] Dyson Equation solver
em1d                             # [R][X] Dynamically Screened Interaction
EXXRLvcs= 50               Ry    # [XX] Exchange    RL components
VXCRLvcs= 20197            RL    # [XC] XCpotential RL components
Chimod= "HARTREE"                # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXp
   1 | 44 |                         # [Xp] Polarization function bands
%
 NGsBlkXp= 5                RL    # [Xp] Response block size
% LongDrXp
 1.000000 | 1.000000 | 1.000000 |        # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138         eV    # [Xp] PPA imaginary energy
XTermKind= "none"                # [X] X terminator ("none","BG" Bruneval-Gonze)
% GbndRnge
   1 |  44 |                         # [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
1|84|30|31|
%
~     
Then in the .qp changed to 7.

Code: Select all

# GW solver                                       : Newton
# GW approximation                                : PPA
# PPA imaginary Energy                            :   27.2113800    [ev]
# GW SC iterations                                : 0
# dS/dw steps                                     :  2
# dS/dw step                                      :  0.100000001    [ev]
# X G`s                                           :   7 [used]
# X G`s                                           :   7 [disk]
# X bands                                         :    1   44
# X poles                                         :   100.000000    [o/o]
# X e/h E range                                   :  -1.00000000     -1.00000000    [ev]
# X xc-Kernel                                     : none
# X BZ energy Double Grid                         : no
# Sc/G bands                                      :    1   44
# Sc/G damping                                    :  0.100000001    [ev]
# Sc bands terminator                             : no
# Sx RL components                                :  2553
#                                                 
# QP @ state[ 1 ] K range                         :    1   84
# QP @ state[ 1 ] b range                         :  30  31
# GF energies kind                                : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# GF WF`s kind                                    : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# Xs energies kind                                : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# Xs WF`s kind                                    : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
#
# Vxc  =Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# Vnlxc=Hartree-Fock
#


# 04/06/2022 at 18:10 yambo @ e2361.chtc.wisc.edu [start]
# 04/06/2022 at 20:08                             [end]
#  
# Timing   [Min/Max/Average]: 01h-57m/01h-57m/01h-57m
#
# .-Input file  gw_ppa_44b_5Ry.in
# | HF_and_locXC                     # [R] Hartree-Fock
# | gw0                              # [R] GW approximation
# | dyson                            # [R] Dyson Equation solver
# | em1d                             # [R][X] Dynamically Screened Interaction
# | ppa                              # [R][Xp] Plasmon Pole Approximation for the Screened Interaction
# | BoseTemp= 0.000000         eV    # Bosonic Temperature
# | FFTGvecs=  3407            RL    # [FFT] Plane-waves
# | X_and_IO_CPU= "2.2.2.1.1"        # [PARALLEL] CPUs for each role
# | X_and_IO_ROLEs= "g.v.c.k.q"      # [PARALLEL] CPUs roles (q,g,k,c,v)
# | X_and_IO_nCPU_LinAlg_INV= 1      # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
# | DIP_CPU= "2.2.2"                 # [PARALLEL] CPUs for each role
# | DIP_ROLEs= "v.c.k"               # [PARALLEL] CPUs roles (k,c,v)
# | SE_CPU= "2.2.2"                  # [PARALLEL] CPUs for each role
# | SE_ROLEs= "b.qp.q"               # [PARALLEL] CPUs roles (q,qp,b)
# | EXXRLvcs=  50              Ry    # [XX] Exchange    RL components
# | VXCRLvcs= 20197            RL    # [XC] XCpotential RL components
# | Chimod= "HARTREE"                # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
# | % BndsRnXp
# |    1 |  44 |                         # [Xp] Polarization function bands
# | %
# | NGsBlkXp=  7               RL    # [Xp] Response block size
# | % LongDrXp
# |  0.577350E-5 | 0.577350E-5 | 0.577350E-5 # [Xp] [cc] Electric Field
# | %
# | PPAPntXp= 27.21138         eV    # [Xp] PPA imaginary energy
# | XTermKind= "none"                # [X] X terminator ("none","BG" Bruneval-Gonze)
# | % GbndRnge
# |    1 |  44 |                         # [GW] G[W] bands range
# | %
# | GTermKind= "none"                # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
# | DysSolver= "n"                   # [GW] Dyson Equation solver ("n","s","g")
# | GWoIter=0                        # [GW] GWo self-consistent (evGWo) iterations on eigenvalues
# | GWIter=0                         # [GW] GW  self-consistent (evGW)  iterations on eigenvalues
# | %QPkrange                        # [GW] QP generalized Kpoint/Band indices
# | 1|84|30|31|
# | %
# | %QPerange                        # [GW] QP generalized Kpoint/Energy indices
# | 1|84| 0.000000|-1.000000|
# | %
I'm doing a series of convergence tests for NGsBlkXp from 1 to 5 and BndsRnXp from 36 to 44. The changed to 7 occurred for all runs of NGsBlkXp from 2 to 5 but BndsRnXp did not changed from the input.
Any help?

Best,
Hammouri, M.
Assistant Professor of Physics
University of Wisconsin
USA

User avatar
claudio
Posts: 448
Joined: Tue Mar 31, 2009 11:33 pm
Contact:

Re: NGsBlkXp changed after run

Post by claudio » Thu Apr 07, 2022 1:10 pm

This is normal, Yambo change the value of NGsBlkXp in order close the shell of G-vectors,
and put a value as close as possible to the one you put in input.
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

User avatar
hammouri
Posts: 34
Joined: Fri Feb 09, 2018 11:25 pm

Re: NGsBlkXp changed after run

Post by hammouri » Thu Apr 07, 2022 3:02 pm

Thank you for your reply!
I kinda find this strange because it seems to me the values I'm using are not going to be converging unless I go maybe beyond NGsBlkXp =7. I'll try use 7 and bigger values to see how it'll after the run.

Best,
Hammouri, M.
Assistant Professor of Physics
University of Wisconsin
USA

User avatar
Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: NGsBlkXp changed after run

Post by Daniele Varsano » Fri Apr 08, 2022 10:17 am

Dear Hammouri,

you are using extremely small values for NGsBlkXp, you should do a convergence study spanning larger numbers: 100-200-300 etc.

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/

User avatar
hammouri
Posts: 34
Joined: Fri Feb 09, 2018 11:25 pm

Re: NGsBlkXp changed after run

Post by hammouri » Fri Apr 08, 2022 4:47 pm

Oh you are right, I thought I'm using Ry not RL.
Thank you, Daniele!
Hammouri, M.
Assistant Professor of Physics
University of Wisconsin
USA

User avatar
hammouri
Posts: 34
Joined: Fri Feb 09, 2018 11:25 pm

Re: NGsBlkXp changed after run

Post by hammouri » Sat Apr 09, 2022 3:44 am

Is there a reason on why conduction energy increases with NGsBlkXp, because in the tutorial it decreases. I'm thinking the converged values could be 5 for NGsBlkXp and 44 for BndsRnXp.
See the graphs below:
Image
Image
Screen Shot 2022-04-08 at 9.40.02 PM.png
Image
You do not have the required permissions to view the files attached to this post.
Hammouri, M.
Assistant Professor of Physics
University of Wisconsin
USA

User avatar
Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: NGsBlkXp changed after run

Post by Daniele Varsano » Sat Apr 09, 2022 10:02 pm

Dear Hammouri,

it really depends on the precisions you need. As you can see the two variables are not independent. While the size of the dielectric matrix seems nearly converged, probably you need more bands in order to have precise convergences, please note you are varying the number of bands with a very small step.

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/

User avatar
hammouri
Posts: 34
Joined: Fri Feb 09, 2018 11:25 pm

Re: NGsBlkXp changed after run

Post by hammouri » Mon Apr 11, 2022 3:04 am

I included more bands, up to 100 but I still have the same issue which I posted in a new post.
Hammouri, M.
Assistant Professor of Physics
University of Wisconsin
USA

Post Reply