Yambo Community Forum

Dear All
I made an input file for GW calculation :
# __ __ ________ ___ __ __ _______ ______
# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\
# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \
# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \
# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \
# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \
# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/
#
# GPL Version 3.2.1 Revision 448
# 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
EXXRLvcs= 703843 RL # [XX] Exchange RL components
% QpntsRXp
1 | 4 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 600 | # [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 | 600 | # [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| 1| 1|600|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 4| 0.0|-1.0|
%



I use 512 processor in p6 machines but I didn't get any error. I know that the memoryis enough but I don't know why does it stop?

l_xxvxc_em1d_ppa_gw0_05 files is as follow:

___ __ _____ __ __ _____ _____
| Y || _ || Y || _ \ | _ |
| | ||. | ||. ||. | / |. | |
\_ _/ |. _ ||.\_/ ||. _ \ |. | |
|: | |: | ||: | ||: | \|: | |
|::| |:.|:.||:.|:.||::. /|::. |
`--" `-- --"`-- --"`-----" `-----"

<---> [01] Job Setup
<---> [02] Input variables setup
<---> [02.01] Unit cells
<01s> [02.02] Symmetries
<01s> [02.03] RL shells
<01s> [02.04] K-grid lattice
<01s> [02.05] Energies [ev] & Occupations
<01s> [03] Transferred momenta grid
<01s> [M 0.037 Gb] Alloc bare_qpg (0.023)
<01s> [04] EX(change)S(elf-energy) and Vxc potential



Thanks a lot
Ali Kazempour,Isfahn Univ Of Technology, Isfahn ,Iran

Dear Ali,
the information you post are not enough to help you.
Anyway, just to start, try calculate your qp corrections for few
states around the gap, instead of all your 600 states!!!

Next, even if not at all related with your error: why using 600 states to build the screening and JUST 1 block(NGsBlkXp= 1 RL)!!!

Try to post us more infos, as the report file, as we can try to help you.

Cheers,

Daniele