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|
%
~
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|
# | %
Any help?
Best,