Problem removing symmetry

[Flex]

Hello, I want to extract a band structure from this calculation :

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#                                                           
#                                                           
# Y88b    /   e           e    e      888~~\    ,88~-_      
#  Y88b  /   d8b         d8b  d8b     888   |  d888   \     
#   Y88b/   /Y88b       d888bdY88b    888 _/  88888    |    
#    Y8Y   /  Y88b     / Y88Y Y888b   888  \  88888    |    
#     Y   /____Y88b   /   YY   Y888b  888   |  Y888   /     
#    /   /      Y88b /          Y888b 888__/    `88_-~      
#                                                           
#                                                           
#             GPL Version 4.1.2 Revision 120                
#                       MPI Build                           
#               http://www.yambo-code.org                   
#
gw0                          # [R GW] GoWo Quasiparticle energy levels
ppa                          # [R Xp] Plasmon Pole Approximation
rim_cut                      # [R RIM CUT] Coulomb potential
HF_and_locXC                 # [R XX] Hartree-Fock Self-energy and Vxc
em1d                         # [R Xd] Dynamical Inverse Dielectric Matrix
NLogCPUs=0                   # [PARALLEL] Live-timing CPU`s (0 for all)
X_all_q_CPU= "1 12 136 1"              # [PARALLEL] CPUs for each role
X_all_q_ROLEs= "q k c v"            # [PARALLEL] CPUs roles (q,k,c,v)
X_all_q_nCPU_LinAlg_INV= 1   # [PARALLEL] CPUs for Linear Algebra
SE_CPU= "1 12 136"                   # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b"                 # [PARALLEL] CPUs roles (q,qp,b)
RandQpts=1000000                   # [RIM] Number of random q-points in the BZ
RandGvec= 1000            mHa    # [RIM] Coulomb interaction RS components
CUTGeo= "box Z"               # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..
% CUTBox
 0.00     | 0.00     | 25.00     |        # [CUT] [au] Box sides
%
#CUTRadius= 0.000000          # [CUT] [au] Sphere/Cylinder radius
#CUTCylLen= 0.000000          # [CUT] [au] Cylinder length
EXXRLvcs= 38000        mHa    # [XX] Exchange RL components
Chimod= ""                   # [X] IP/Hartree/ALDA/LRC/BSfxc
% BndsRnXp
    1 | 100 |               # [Xp] Polarization function bands
%
NGsBlkXp= 8000            mHa    # [Xp] Response block size
% LongDrXp
 1.000000 | 0.000000 | 0.000000 |        # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138     eV    # [Xp] PPA imaginary energy
XTermKind= "BG"            # [X] X terminator ("none","BG" Bruneval-Gonze)
XTermEn= 40.81708      eV    # [X] X terminator energy (only for kind="BG")
% GbndRnge
    1 | 100 |               # [GW] G[W] bands range
%
GDamping=  0.10000     eV    # [GW] G[W] damping
dScStep=  0.10000      eV    # [GW] Energy step to evaluate Z factors
GTermKind= "BG"            # [GW] GW terminator ("none","BG" Bruneval-Gonze)
GTermEn= 40.81708      eV    # [GW] GW terminator energy (only for kind="BG")
DysSolver= "n"               # [GW] Dyson Equation solver ("n","s","g")
%QPkrange                    # K !
  1| 136|  25|28|
%

As I expected, it asked me to remove time reversal symmetry first, which I did with this code :

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#                                                           
#  /$$     /$$ /$$$$$$  /$$      /$$ /$$$$$$$   /$$$$$$     
# |  $$   /$$//$$__  $$| $$$    /$$$| $$__  $$ /$$__  $$    
#  \  $$ /$$/| $$  \ $$| $$$$  /$$$$| $$  \ $$| $$  \ $$    
#   \  $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$  | $$    
#    \  $$/  | $$__  $$| $$  $$$| $$| $$__  $$| $$  | $$    
#     | $$   | $$  | $$| $$\  $ | $$| $$  \ $$| $$  | $$    
#     | $$   | $$  | $$| $$ \/  | $$| $$$$$$$/|  $$$$$$/    
#     |__/   |__/  |__/|__/     |__/|_______/  \______/     
#                                                           
#             GPL Version 4.1.2 Revision 120                
#                       MPI Build                           
#               http://www.yambo-code.org                   
#
fixsyms                      # [R] Reduce Symmetries
#RmAllSymm                   # Remove all symmetries
RmTimeRev                   # Remove Time Reversal

I had to run it with a lot memory as the SAVE is quite voluminous, so I did it with mpirun (not interactively). Exit code 0, so it should have worked, but I am not sure as it didn´t write any log file.

When I check the new save it creates (located in Fixsym) with ¨yambo -D¨, I get a segmentation error :

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[thclette@frontal3 FixSymm]$ yambo -D

[RD./SAVE//ns.db1]------------------------------------------
 Bands                           : 100
 K-points                        : 245
 G-vectors             [RL space]:  599227
 Components       [wavefunctions]:  75143
 Symmetries             [spatial]:  6
 Spinor components               : 2
 Spin polarizations              : 1
 Temperature                 [ev]:  0.02585
 Electrons                       : 26.00000
 WF G-vectors                    :  86485
 Max atoms/species               : 2
 No. of atom species             : 2
 Magnetic symmetries             : no
- S/N 007716 -------------------------- v.04.01.02 r.00120 -Segmentation fault

Do you have any advice ? How can I get ypp's output in a log file ? I already tried this, didn't work. (log empty)

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#PBS -l walltime=00:15:00
#PBS -l select=1:ncpus=1:mem=21000mb
#PBS -l pmem=21000mb
#
#PBS -M thierry.clette@uclouvain.be
#PBS -m abe

module purge
module load compiler/intel/composerxe
module load intelmpi

cd $PBS_O_WORKDIR

mpirun ypp -F ypp.in>log

Thanks in advance

[Flex]

Hello,

Can someone tell me how to get a log file for ypp when run with mpirun ? That way I can at least figure out what went wrong.

Thanks

[Flex]

Any answer ?

[Daniele Varsano]

Dear Thierry,
sorry for the delay, I have just seen now this old post.
I'm quite sure that ypp symmetry removal works only in serial mode.

You can send to a serial queue removing the mpirun command.

Best,

Daniele