Problem removing symmetry
Posted: Mon Aug 21, 2017 1:28 pm
Hello, I want to extract a band structure from this calculation :
As I expected, it asked me to remove time reversal symmetry first, which I did with this code :
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 :
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)
Thanks in advance
Code: Select all
#
#
# 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|
%Code: Select all
#
# /$$ /$$ /$$$$$$ /$$ /$$ /$$$$$$$ /$$$$$$
# | $$ /$$//$$__ $$| $$$ /$$$| $$__ $$ /$$__ $$
# \ $$ /$$/| $$ \ $$| $$$$ /$$$$| $$ \ $$| $$ \ $$
# \ $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$ | $$
# \ $$/ | $$__ $$| $$ $$$| $$| $$__ $$| $$ | $$
# | $$ | $$ | $$| $$\ $ | $$| $$ \ $$| $$ | $$
# | $$ | $$ | $$| $$ \/ | $$| $$$$$$$/| $$$$$$/
# |__/ |__/ |__/|__/ |__/|_______/ \______/
#
# 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 ReversalWhen I check the new save it creates (located in Fixsym) with ¨yambo -D¨, I get a segmentation error :
Code: Select all
[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 faultCode: Select all
#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