Segmentation fault for qp correction

[Sheleon]

Dear all,
After finishing the tutorial, i used command yambo -g n -p p -V qp to calculate the qp correction for BaZnF crystal. The calculation stop with a screen output

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=====================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   EXIT CODE: 139
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=====================================================================================
APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11)

but no error reported in log file.
i used the same procedure for crystal GaSe without any promblems. i have no idea what the promblem is. Please give me some advices.
This my input file for yambo

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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= 30        Ry    # [XX] Exchange RL components
XfnQPdb= "none"              # [EXTQP Xd] Database
XfnQP_N= 1                   # [EXTQP Xd] Interpolation neighbours
% XfnQP_E
 0.000000 | 1.000000 | 1.000000 |        # [EXTQP Xd] E parameters  (c/v) eV|adim|adim
%
% XfnQP_Wv
 0.00     | 0.00     | 0.00     |        # [EXTQP Xd] W parameters  (valence) eV|adim|eV^-1
%
% XfnQP_Wc
 0.00     | 0.00     | 0.00     |        # [EXTQP Xd] W parameters  (conduction) eV|adim|eV^-1
%
XfnQP_Z= ( 1.000000 , 0.000000 )       # [EXTQP Xd] Z factor  (c/v)
% 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
GfnQPdb= "none"              # [EXTQP G] Database
GfnQP_N= 1                   # [EXTQP G] Interpolation neighbours
% GfnQP_E
 0.000000 | 1.000000 | 1.000000 |        # [EXTQP G] E parameters  (c/v) eV|adim|adim
%
% GfnQP_Wv
 0.00     | 0.00     | 0.00     |        # [EXTQP G] W parameters  (valence) eV|adim|eV^-1
%
% GfnQP_Wc
 0.00     | 0.00     | 0.00     |        # [EXTQP G] W parameters  (conduction) eV|adim|eV^-1
%
GfnQP_Z= ( 1.000000 , 0.000000 )       # [EXTQP G] Z factor  (c/v)
% GbndRnge
   1 | 10 |                 # [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 (,,)
#NewtDchk                    # [F GW] Test dSc/dw convergence
#ExtendOut                   # [F GW] Print all variables in the output file
%QPkrange                    # [GW] QP generalized Kpoint/Band indices
  1| 10|  1| 10|
%
%QPerange                    # [GW] QP generalized Kpoint/Energy indices
  1| 63| 0.0|-1.0|
%

and this is my log file

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_|      _|   _|_|   _|      _|  _|_|_|     _|_|
  _|  _|   _|    _| _|_|  _|_| _|    _| _|    _|
    _|     _|_|_|_| _|  _|  _| _|_|_|   _|    _|
    _|     _|    _| _|      _| _|    _| _|    _|
    _|     _|    _| _|      _| _|_|_|     _|_|

 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.04] K-grid lattice
 <---> [02.05] Energies [ev] & Occupations
 <---> [03] Transferred momenta grid
 <---> [04] External QP corrections (X)
 <---> [05] External QP corrections (G)
 <---> [06] Bare local and non-local Exchange-Correlation
 <02s> [M  2.181 Gb] Alloc WF ( 2.163)
 <15s> [FFT-HF/Rho] Mesh size:  48   48   40
 <15s> [WF-HF/Rho loader] Wfs (re)loading |                    | [000%] --(E) --(X)
 <24s> [WF-HF/Rho loader] Wfs (re)loading |#                   | [005%] 09s(E) 03m-00s(X)
 <33s> [WF-HF/Rho loader] Wfs (re)loading |##                  | [010%] 17s(E) 02m-56s(X)
 <39s> [WF-HF/Rho loader] Wfs (re)loading |###                 | [015%] 24s(E) 02m-40s(X)
 <45s> [WF-HF/Rho loader] Wfs (re)loading |####                | [020%] 30s(E) 02m-30s(X)
 <51s> [WF-HF/Rho loader] Wfs (re)loading |#####               | [025%] 36s(E) 02m-24s(X)
 <58s> [WF-HF/Rho loader] Wfs (re)loading |######              | [030%] 42s(E) 02m-20s(X)
 <01m-04s> [WF-HF/Rho loader] Wfs (re)loading |#######             | [035%] 48s(E) 02m-18s(X)
 <01m-10s> [WF-HF/Rho loader] Wfs (re)loading |########            | [040%] 54s(E) 02m-16s(X)
 <01m-16s> [WF-HF/Rho loader] Wfs (re)loading |#########           | [045%] 01m-00s(E) 02m-14s(X)
 <01m-22s> [WF-HF/Rho loader] Wfs (re)loading |##########          | [050%] 01m-06s(E) 02m-13s(X)
 <01m-28s> [WF-HF/Rho loader] Wfs (re)loading |###########         | [055%] 01m-12s(E) 02m-12s(X)
 <01m-34s> [WF-HF/Rho loader] Wfs (re)loading |############        | [060%] 01m-18s(E) 02m-10s(X)
 <01m-39s> [WF-HF/Rho loader] Wfs (re)loading |#############       | [065%] 01m-24s(E) 02m-09s(X)
 <01m-45s> [WF-HF/Rho loader] Wfs (re)loading |##############      | [070%] 01m-30s(E) 02m-08s(X)
 <01m-51s> [WF-HF/Rho loader] Wfs (re)loading |###############     | [075%] 01m-36s(E) 02m-08s(X)
 <01m-58s> [WF-HF/Rho loader] Wfs (re)loading |################    | [080%] 01m-43s(E) 02m-08s(X)
 <02m-06s> [WF-HF/Rho loader] Wfs (re)loading |#################   | [085%] 01m-50s(E) 02m-09s(X)
 <02m-13s> [WF-HF/Rho loader] Wfs (re)loading |##################  | [090%] 01m-57s(E) 02m-10s(X)
 <02m-20s> [WF-HF/Rho loader] Wfs (re)loading |################### | [095%] 02m-04s(E) 02m-10s(X)
 <02m-27s> [WF-HF/Rho loader] Wfs (re)loading |####################| [100%] 02m-11s(E) 02m-11s(X)

it seems something wrong with the calculation for the EXX correction. However, when i just use the command yambo -x , there is no promblem.
Thanks in advanced


Cheers!

Sheleon

[Sheleon]

Dear all,
I just reduce the max number of G-vectors, then the problem solved. i think i have found the problem which is the lack of memory. However, in the log file, the code estimate the need of memory is 2.181Gb, and i have 64G and runing code on 24 pros. Why could the problem be lack of memory.
One more question, how to test the convergece for MaxGvecs? Can i just used different values of MaxGvecs with fixed EXXRLvcs to calculate the HF correctoins and then check the convergence?

[claudio]

Dear Sheleon

usualy half of MaxGvecs are enought to have converged results. However notice that if you using PWSCF, the number of G-vectors MaxGvecs is larger
than the necessary one. Just do yambo -D and check the number of G-vectors in the Wave-function,

G-vectors [RL space]: 10417
Components [wavefunctions]: 1308


than you can divide that number by two. If you want to reduce it more, check the convergence.
You can fix MaxGvec and check EXXRLvecs and see when you get the same converged results respect to EXXRLvecs
with different MaxGvec.

best regards
Claudio