Monolayer calculations running horribly slow

[EoghanG]

Hello,

I am trying to run a single-shot GW calculation on a monolayer with a 2x2x1 k-grid. The primitive cell for this monolayer has 75 atoms in it.

The calculation is running extremely slow - about 2% per day, which doesn't seem right to me. I've tried messing around with the number of processors and some of the parallelization settings in the input and nothing seems to be helping. Is there something I might be missing that could help this go faster?

I'm wondering if maybe I have the energies set too high.

Here is the input file:

#
#
# Y88b / e e e 888~~\ ,88~-_
# Y88b / d8b d8b d8b 888 | d888 \
# Y88b/ /Y88b d888bdY88b 888 _/ 88888 |
# Y8Y / Y88b / Y88Y Y888b 888 \ 88888 |
# Y /____Y88b / YY Y888b 888 | Y888 /
# / / Y88b / Y888b 888__/ `88_-~
#
#
# Version 5.1.0 Revision 21422 Hash (prev commit) fde6e2a07
# Branch is
# MPI+SLK+HDF5_IO Build
# http://www.yambo-code.org
#
ppa # [R][Xp] Plasmon Pole Approximation for the Screened Interaction
dyson # [R] Dyson Equation solver
gw0 # [R] GW approximation
rim_cut # [R] Coulomb potential
HF_and_locXC # [R] Hartree-Fock
em1d # [R][X] Dynamically Screened Interaction
FFTGvecs= 40 Ry # [FFT] Plane-waves
RandQpts=0 # [RIM] Number of random q-points in the BZ
RandGvec= 1 RL # [RIM] Coulomb interaction RS components
#QpgFull # [F RIM] Coulomb interaction: Full matrix
% Em1Anys
0.000000 | 0.000000 | 0.000000 | # [RIM] X Y Z Static Inverse dielectric matrix Anysotropy
%
IDEm1Ref=0 # [RIM] Dielectric matrix reference component 1(x)/2(y)/3(z)
CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
% CUTBox
0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
#CUTCol_test # [CUT] Perform a cutoff test in R-space
EXXRLvcs= 1897549 RL # [XX] Exchange RL components
VXCRLvcs= 1897549 RL # [XC] XCpotential RL components
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXp
1 | 1000 | # [Xp] Polarization function bands
%
NGsBlkXp= 6 Ry # [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 | 1000 | # [GW] G[W] bands range
%
GTermKind= "BG" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|4|1|1000|
%





Thank you!
Eoghan

[lyzhao]

Dear Eoghan,
Maybe too large QPkrange causes this issue. Please make sure you need so large range for band index.
I don't think you need to set such a large number (i.e., 1000) for band range in QPkrange.
In most cases, we only need to consider the frontier orbitals.
BndsRnXp and GbndRnge can also be reduced based on the convergence test.