exchange elf-energy error

[kazemoor]

Dear all
At the end I faced with this error:

<---> [M 0.010 Gb] Alloc g_vec k_pt dl_sop wf_nc_k wf_igk (0.010)
__ __ ____ ___ ___ ____ ___
| | |/ | | | \ / \
| | | o | _ _ | o ) |
| ~ | | \_/ | | O |
|___, | _ | | | O | |
| | | | | | | |
|____/|__|__|___|___|_____|\___/

<---> [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 0.062 Gb] Alloc bare_qpg (0.045)


<01s> [04] EX(change)S(elf-energy) and Vxc potential
[ERROR] STOP signal received while in :[04] EX(change)S(elf-energy) and Vxc potential
[ERROR]Mem All. failed. Element WF require 0.00000 [Gb]

-------------------------------------------------------------------------
yambo.in is:

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 | 8 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 1000 | # [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 | 1000 | # [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| 8| 1|***|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 8| 0.0|-1.0|
----------------------
in last line it print *** ? is this the cause of error
Thanks a lot
Ali Kazempour, Isfahan Univ of tech,Physics dept,Isfahan ,Iran

[Daniele Varsano]

Dear Ali,
Yes, it should be thesource of error. It is a question
of format. In general, the input file you produce with yambo,
it gives you all the variable that are useful for your calculation,
but it is meant to be edited.
For how many bands you want to calculate your GW corrections? By default
the input write all the possible bands, and all k-points. Now, as you
have a very huge number of bands, the stars appears.
Please, type there the number you need, and try again.
I don't know what system you are studying, but have a look also
to the other variables (I noticed you have a very huge number
of bands, in constructing the screening, but just 1 g-block).
Cheers,

Daniele

[andrea marini]

Ali, let me remark on point of Daniele's reply. Why are you using 1000 bands ? I hardly remember any system that could require such a huge number of empty states. What system are you studying ? Please remember to use the tutorials to have a first introduction to the yambo variables.

[kazemoor]

Dear andrea
I am studying the oxygen vacancy in Tio2. So ishould use big supercell (I use 72 atom) and for charged vacancy I need larger supercell. But I just want to do GW at gamma. As you know the number of states is a main problem in doing GW . the number of valence band is 285 , Hence I use the total nbnd ~ 3.5*number of valence band.
Before I start with Yambo I used sax , but the number of processors should be multiple of number of bands and this is not suitable.
Could you tell me how many band gives us the convergence, approximately?and how much memory is needed?
Thanks a lot
Ali Kazempour,Isfahan Univ of Tech,Physics dept,Isfahan ,Iran

[Daniele Varsano]

Dear Ali,

Could you tell me how many band gives us the convergence, approximately?

this is something you have to check, anyway if you want the correction just at the
gamma point.
set the QPkrange variable as:

%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 1| band_min| bandmax|
%

The first 2 numbers indicate you want just gamma, the last 2 the min and max band
you want to calculate the correction!!!


Daniele