G0W0 Si

[hlshi]

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

[andrea marini]

Dear hlshi,

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

<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

Code: Select all

% QpntsRXp
1 | 18 | # [Xp] Transferred momenta
%

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

[hlshi]

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

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

Code: Select all

% QpntsRXp
1 | 18 | # [Xp] Transferred momenta
%

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

[Daniele Varsano]

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