Yambo Community Forum

Dear everyone:

I run Si g0wo test, the yambo.in file is like this
# GPL Version 3.2.0 Revision 315
# http://www.yambo-code.org
#
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
xxvxc # [R XX] Hartree-Fock Self-energy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
FFTGvecs= 1989 RL # [FFT] Plane-waves
EXXRLvcs= 1989 RL # [XX] Exchange RL components
% QpntsRXp
1 | 18 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 200 | # [Xp] Polarization function bands
%
NGsBlkXp= 113 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 | 200 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
QPreport= "kpbne0ees0" # [GW] QP info. Keys: kp/bn/xx/xc/s0/sq/e0/eq/ee/zf/ds/lm/lf
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|2| 1|200|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1|2| 0.0|-1.0|
%

after some minutes, yambo stops. At the bottom of l_xxvxc_em1d_ppa_gw0, some errors occur like

<34m-02s> [RESTARTer] Section(s) completed for./SAVE/ndb.pp : 18
[ERROR] STOP signal received while in :[06.01] G0W0 : the P(lasmon) P(ole) A(pproximation)
[ERROR]Incomplete and/or broken PPA/Static diel. fun. database

Any suggestions, thanks a lot ?

Dr. Shi Hongliang
IHPC, a*star, Singapore

Dear hlshi,

please remember to edit your signature and fill it with your complete affiliation. Thanks.

hlshi wrote: <34m-02s> [RESTARTer] Section(s) completed for./SAVE/ndb.pp : 18
[ERROR] STOP signal received while in :[06.01] G0W0 : the P(lasmon) P(ole) A(pproximation)
[ERROR]Incomplete and/or broken PPA/Static diel. fun. database

This means that you have more than 18 Q-points in your system. You can check the actual number in any report file. Using the lines

in the input file Yambo calculates only the first 18 components of the statically screened interaction database. As a consequence the database is not complete and the GW calculation cannot proceed. To solve the problem check how many Q-points you have in your system, change the corresponding value in the input file.

Cheers

Andrea

Thanks,
you mean for QpntsRXp
I should always use the default value, we can not change it ?

andrea marini wrote:Dear hlshi,

This means that you have more than 18 Q-points in your system. You can check the actual number in any report file. Using the lines
in the input file Yambo calculates only the first 18 components of the statically screened interaction database. As a consequence the database is not complete and the GW calculation cannot proceed. To solve the problem check how many Q-points you have in your system, change the corresponding value in the input file.

Cheers

Andrea[/quote]

Dr. Shi Hongliang
IHPC, a*star, Singapore

Dear hishi,
please write your affiliation in the signature, this is a rule of the forum.
For GW calculation you need to perform integration on the Brillouin zone, so you have
to calculate the screening for all the q-point you have. If you want to reduce or increase,
you have to calculate your ground state accordingly.

Cheers,

Daniele