G0W0 calculation:G0W0 PPA | | [000%]

[lijin18]

Dear all,
When I run G0W0, it worked well, but at the end :
<01m-41s> [X-CG] R(p) Tot o/o(of R) : 1353 3200 100
<01m-41s> Xo@q[68] 1-2 | | [000%] --(E) --(X)
<01m-42s> Xo@q[68] 1-2 |####################| [100%] --(E) --(X)
<01m-42s> X @q[68] 1-2 | | [000%] --(E) --(X)
<01m-42s> X @q[68] 1-2 |####################| [100%] --(E) --(X)
<01m-42s> [06] Dyson equation: Newton solver
<01m-42s> [06.01] G0W0 : the P(lasmon) P(ole) A(pproximation)
<01m-42s> [M 0.200 Gb] Alloc WF (0.198)
<01m-42s> [FFT-SC] Mesh size: 9 9 45
<01m-42s> [WF-SC loader] Wfs (re)loading | | [000%] --(E) --(X)
<01m-43s> [WF-SC loader] Wfs (re)loading |####################| [100%] 01s(E) 01s(X)
<01m-43s> G0W0 PPA | | [000%] --(E) --(X)
<04m-17s> [M 0.002 Gb] Free WF (0.198)
<04m-17s> [06.02] QP properties and I/O
<04m-17s> [07] Game Over & Game summary

The G0W0 PPA showed 000%:
<01m-43s> G0W0 PPA | | [000%] --(E) --(X)

I have got o.qp in the directory and db.QP in SAVE directory.
Is it correct?

The input file is:

gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
EXXRLvcs= 1661 RL # [XX] Exchange RL components
% QpntsRXp
1 | 68 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 10 | # [Xp] Polarization function bands
%
NGsBlkXp= 1 RL # [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 | 100 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evalute Z factors
DysSolver= "n" # [GW] Dyson Equation solver (`n`,`s`,`g`)
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 5| 1| 10|

Thank you.
JIN

[andrea marini]

Dear JIN,

please include your full affiliation in the signature.

The fact that the GW loop did not show any timing is somehow strange. Are you using the latest version of the code ? If I remember correctly at a certain point a bug in the timing of the GW calculation was fixed. You can try to download the latest tarball file or you can also use the SVN repository. Check the instructions in the download page.

Regarding the parameters of your calculation they are clearly not converged. Please run extensive convergence tests.

% BndsRnXp
1 | 10 | # [Xp] Polarization function bands
%
This is to small. Try increasing it.

Also

NGsBlkXp= 1 RL # [Xp] Response block size

means that the dielectric matrix is assumed to be a scalar function. And this cannot be true.

Andrea

[lijin18]

Dear Andrea,
Thank you for your reply.

please include your full affiliation in the signature.

I included the full affiliation.

The fact that the GW loop did not show any timing is somehow strange. Are you using the latest version of the code ? If I remember correctly at a certain point a bug in the timing of the GW calculation was fixed. You can try to download the latest tarball file or you can also use the SVN repository. Check the instructions in the download page.

I used yambo-3.2.4-r.855

Thank you for your suggestion about the parameters.

Jin
Faculty of Materials, Optoelectronics and Physics
Xiangtan University, 411105, China
lijin.phy@gmail.com

[lijin18]

The full affiliation is OK now.