yambo_rt trapped in the collisions calculation
Posted: Tue Oct 14, 2025 3:53 am
Dear Yambo developers,
I have followed the tutorial to calculate the SHG for a 2D material. The calculations are trapped in the collision part. The processor neither quits nor continues, but with the log file and have no further output or error message.
The job has been running for several days.
The same situation happens for both 5.2 and 5.3 versions. Here is the input file for yambo_rt
Is there anyone who can help me solve this problem?
Thank you!
Jason
I have followed the tutorial to calculate the SHG for a 2D material. The calculations are trapped in the collision part. The processor neither quits nor continues, but with the log file
Code: Select all
<01h-24m> P1-c8: Collisions |######################### | [062%] 01h-23m(E) 02h-13m(X)
The job has been running for several days.
The same situation happens for both 5.2 and 5.3 versions. Here is the input file for yambo_rt
Code: Select all
em1s # [R][Xs] Statically Screened Interaction
collisions # [R] Collisions
rim_cut # [R] Coulomb potential
dipoles # [R] Oscillator strenghts (or dipoles)
NLogCPUs=1 # [PARALLEL] Live-timing CPU`s (0 for all)
#DegFix # Force the code to impose the energy levels to respect their degeneracy
PAR_def_mode= "balanced" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload"/"KQmemory")
DIP_CPU= "4 16 2" # [PARALLEL] CPUs for each role
DIP_ROLEs= "k c v" # [PARALLEL] CPUs roles (k,c,v)
DIP_Threads=8 # [OPENMP/X] Number of threads for dipoles
X_and_IO_CPU= "1 1 4 16 2" # [PARALLEL] CPUs for each role
X_and_IO_ROLEs= "q g k c v" # [PARALLEL] CPUs roles (q,g,k,c,v)
X_and_IO_nCPU_LinAlg_INV=-1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
X_Threads=8 # [OPENMP/X] Number of threads for response functions
RT_CPU= "16 2 2 2" # [PARALLEL] CPUs for each role
RT_ROLEs= "k b q qp" # [PARALLEL] CPUs roles (k,b,q,qp)
RT_Threads=8 # [OPENMP/RT] Number of threads for real-time
RandQpts= 1000000 # [RIM] Number of random q-points in the BZ
RandGvec= 101 RL # [RIM] Coulomb interaction RS components
CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
% CUTBox
0.00000 | 0.00000 | 47.00000 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXs
1 | 330 | # [Xs] Polarization function bands
%
NGsBlkXs= 9000 mRy # [Xs] Response block size
% LongDrXs
1.000000 | 1.000000 | 0.000000 | # [Xs] [cc] Electric Field
%
% COLLBands
32 | 37 | # [COLL] Bands for the collisions
%
HXC_Potential= "SEX+HARTREE" # [SC] SC HXC Potential
HARRLvcs= 3000 mHa # [HA] Hartree RL components
EXXRLvcs= 3000 mHa # [XX] Exchange RL components
CORRLvcs= 3000 mHa # [GW] Correlation RL components
Thank you!
Jason