Yambo Community Forum

Posted: **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,

Posted: **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.

Posted: **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,

Posted: **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

Posted: **Fri Apr 08, 2022 4:47 pm**

Oh you are right, I thought I'm using Ry not RL.
Thank you, Daniele!

Posted: **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:

Screen Shot 2022-04-08 at 9.40.02 PM.png

Posted: **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

Posted: **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.

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