Error of real-time calculations

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sdwang
Posts: 230
Joined: Fri Apr 09, 2010 12:30 pm

Error of real-time calculations

Post by sdwang » Tue Jul 06, 2021 12:43 pm

Dear developers,
I ran the RT calculation first step with collision (version 5.0.3 with DP compile), it wors well. And then yambo_rt -n p, it appears:

Code: Select all

[ERROR] STOP signal received while in[04] Dipoles
[ERROR] Trying to overwrite variable DIP_iR_k_0001_spin_0001 in ./coll//ndb.dipoles_fragment_1 with wrong dimensions
My input of Collison and Rt as :

Code: Select all

#        Version 5.0.3 Revision 19584 Hash 1cce2ba63                  
#                         Branch is                                   
#                MPI+SLK+SLEPC+HDF5_IO Build                          
#                 http://www.yambo-code.org                           
#
rim_cut                          # [R] Coulomb potential
collisions                       # [R] Collisions
em1s                             # [R][Xs] Statically Screened Interaction
dipoles                          # [R] Oscillator strenghts (or dipoles)
StdoHash=  40                    # [IO] Live-timing Hashes
Nelectro= 8.000000               # Electrons number
ElecTemp= 0.000000         eV    # Electronic Temperature
BoseTemp=-1.000000         eV    # Bosonic Temperature
OccTresh= 0.100000E-4            # Occupation treshold (metallic bands)
NLogCPUs=0                       # [PARALLEL] Live-timing CPU`s (0 for all)
DBsIOoff= "none"                 # [IO] Space-separated list of DB with NO I/O. DB=(DIP,X,HF,COLLs,J,GF,CARRIERs,OBS,W,SC,BS,ALL)
DBsFRAGpm= "none"                # [IO] Space-separated list of +DB to FRAG and -DB to NOT FRAG. DB=(DIP,X,W,HF,COLLS,K,BS,QINDX,RT,ELP
MEM_tresh=  51200          Kb    # [MEMORY] Treshold on traced memory allocations/deallocations
FFTGvecs= 5             Ha    # [FFT] Plane-waves
#WFbuffIO                      # [IO] Wave-functions buffered I/O
PAR_def_mode= "balanced"         # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
DIP_CPU= ""                      # [PARALLEL] CPUs for each role
DIP_ROLEs= ""                    # [PARALLEL] CPUs roles (k,c,v)
X_and_IO_CPU= ""                 # [PARALLEL] CPUs for each role
X_and_IO_ROLEs= ""               # [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)
RT_CPU= ""                       # [PARALLEL] CPUs for each role
RT_ROLEs= ""                     # [PARALLEL] CPUs roles (k,b,q,qp)
RandQpts= 1000000                # [RIM] Number of random q-points in the BZ
RandGvec= 1                RL    # [RIM] Coulomb interaction RS components
#QpgFull                       # [F RIM] Coulomb interaction: Full matrix
% Em1Anys
 0.000000 | 0.000000 | 0.000000 |        # [RIM] X Y Z Static Inverse dielectric matrix
%
IDEm1Ref=0                       # [RIM] Dielectric matrix reference component 1(x)/2(y)/3(z)
CUTGeo= "none"                   # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY..
% CUTBox
 0.000000 | 0.000000 | 0.000000 |        # [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
#CUTCol_test                   # [CUT] Perform a cutoff test in R-space
Chimod= "HARTREE"                # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
ChiLinAlgMod= "LIN_SYS"          # [X] inversion/lin_sys,cpu/gpu
% DipBands
  1 | 30 |                           # [DIP] Bands range for dipoles
%
#DipBandsALL                   # [DIP] Compute all bands range, not only valence and conduction
DipApproach= "G-space v"         # [DIP] [G-space v/R-space x/Covariant/Shifted grids]
DipComputed= "R P V"             # [DIP] [default R P V; extra P2 Spin Orb]
#DipPDirect                    # [DIP] Directly compute <v> also when using other approaches for dipoles
ShiftedPaths= ""                 # [DIP] Shifted grids paths (separated by a space)
XfnQPdb= "none"                  # [EXTQP Xd] Database action
XfnQP_INTERP_NN= 1               # [EXTQP Xd] Interpolation neighbours (NN mode)
XfnQP_INTERP_shells= 20.00000    # [EXTQP Xd] Interpolation shells (BOLTZ mode)
XfnQP_DbGd_INTERP_mode= "NN"     # [EXTQP Xd] Interpolation DbGd mode
% XfnQP_E
 0.000000 | 1.000000 | 1.000000 |        # [EXTQP Xd] E parameters  (c/v) eV|adim|adim
%
XfnQP_Z= ( 1.000000 , 0.000000 )         # [EXTQP Xd] Z factor  (c/v)
XfnQP_Wv_E= 0.000000       eV    # [EXTQP Xd] W Energy reference  (valence)
% XfnQP_Wv
 0.000000 | 0.000000 | 0.000000 |        # [EXTQP Xd] W parameters  (valence) eV| 1|eV^-1
%
XfnQP_Wv_dos= 0.000000     eV    # [EXTQP Xd] W dos pre-factor  (valence)
XfnQP_Wc_E= 0.000000       eV    # [EXTQP Xd] W Energy reference  (conduction)
% XfnQP_Wc
 0.000000 | 0.000000 | 0.000000 |        # [EXTQP Xd] W parameters  (conduction) eV| 1 |eV^-1
%
XfnQP_Wc_dos= 0.000000     eV    # [EXTQP Xd] W dos pre-factor  (conduction)
XfnRTdb= "none"                  # [EXTRT Xd] Database
XfnRT_N= 1                       # [EXTRT Xd] Interpolation neighbours
% BndsRnXs
  1 | 20 |                           # [Xs] Polarization function bands
%
NGsBlkXs= 800               mHa    # [Xs] Response block size
GrFnTpXs= "T"                    # [Xs] Green`s function (T)ordered,(R)etarded,(r)senant,(a)ntiresonant [T, R, r, Ta, Ra]
% DmRngeXs
 0.001000 | 0.001000 |         eV    # [Xs] Damping range
%
CGrdSpXs= 100.0000               # [Xs] [o/o] Coarse grid controller
% EhEngyXs
-1.000000 |-1.000000 |         eV    # [Xs] Electron-hole energy range
%
% LongDrXs
 1.000000 | 0.000000 | 0.000000 |        # [Xs] [cc] Electric Field
%
DrudeWXs= ( 0.000000 , 0.000000 )  eV    # [Xs] Drude plasmon
XTermKind= "none"                # [X] X terminator ("none","BG" Bruneval-Gonze)
XTermEn= 40.00000          eV    # [X] X terminator energy (only for kind="BG")
% COLLBands
  2 |  7 |                           # [COLL] Bands for the collisions
%
HXC_Potential= "SEX+HARTREE"     # [SC] SC HXC Potential
EXXCut= 0.500000E-3              # [SC,RT] Cutoff on the exchange, 0=full 1=none
HARRLvcs=  5            Ha    # [HA] Hartree     RL components
EXXRLvcs=  800           mHa    # [XX] Exchange    RL components
ALLGHAR                       # [BSS] Force the use use all RL vectors for the exchange part
CORRLvcs=  800           mHa    # [GW] Correlation RL components

Code: Select all

#      Version 5.0.3 Revision 19584 Hash 1cce2ba63                    
#                       Branch is                                     
#              MPI+SLK+SLEPC+HDF5_IO Build                            
#               http://www.yambo-code.org                             
#
negf                             # [R] NEQ Real-time dynamics
StdoHash=  40                    # [IO] Live-timing Hashes
Nelectro= 8.000000               # Electrons number
ElecTemp= 0.000000         eV    # Electronic Temperature
BoseTemp=-1.000000         eV    # Bosonic Temperature
OccTresh= 0.100000E-4            # Occupation treshold (metallic bands)
NLogCPUs=0                       # [PARALLEL] Live-timing CPU`s (0 for all)
DBsIOoff= "none"                 # [IO] Space-separated list of DB with NO I/O. DB=(DIP,X,HF,COLLs,J,GF,CARRIERs,OBS,W,SC,BS,ALL)
DBsFRAGpm= "none"                # [IO] Space-separated list of +DB to FRAG and -DB to NOT FRAG. DB=(DIP,X,W,HF,COLLS,K,BS,QINDX,RT,ELP
MEM_tresh=  51200          Kb    # [MEMORY] Treshold on traced memory allocations/deallocations
PAR_def_mode= "balanced"         # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
RT_CPU= ""                       # [PARALLEL] CPUs for each role
RT_ROLEs= ""                     # [PARALLEL] CPUs roles (k,b,q,qp)
FFTGvecs= 1471             RL    # [FFT] Plane-waves
EXXCut= 0.500000E-3              # [SC,RT] Cutoff on the exchange, 0=full 1=none
GfnQPdb= "none"                  # [EXTQP G] Database action
GfnQP_INTERP_NN= 1               # [EXTQP G] Interpolation neighbours (NN mode)
GfnQP_INTERP_shells= 20.00000    # [EXTQP G] Interpolation shells (BOLTZ mode)
GfnQP_DbGd_INTERP_mode= "NN"     # [EXTQP G] Interpolation DbGd mode
% GfnQP_E
 0.000000 | 1.000000 | 1.000000 |        # [EXTQP G] E parameters  (c/v) eV|adim|adim
%
GfnQP_Z= ( 1.000000 , 0.000000 )         # [EXTQP G] Z factor  (c/v)
GfnQP_Wv_E= 0.000000       eV    # [EXTQP G] W Energy reference  (valence)
% GfnQP_Wv
 0.00000 | 0.000000 | 0.000000 |        # [EXTQP G] W parameters  (valence) eV| 1|eV^-1
%
GfnQP_Wv_dos= 0.000000     eV    # [EXTQP G] W dos pre-factor  (valence)
GfnQP_Wc_E= 0.000000       eV    # [EXTQP G] W Energy reference  (conduction)
% GfnQP_Wc
 0.00000 | 0.000000 | 0.000000 |        # [EXTQP G] W parameters  (conduction) eV| 1 |eV^-1
%
GfnQP_Wc_dos= 0.000000     eV    # [EXTQP G] W dos pre-factor  (conduction)
GfnRTdb= "none"                  # [EXTRT G] Database
GfnRT_N= 1                       # [EXTRT G] Interpolation neighbours
#RTskipImposeN                 # [RT] Conservation of N, dN  imposed by hand on-the-fly
#InducedField                  # [RT] Include induced field in coupling and current
Gauge= "length"                  # [BSE/X] Gauge (length|velocity)
#VelGaugeCorr                  # [RT] Correct the non local term of the pseudo with the vector potential
#RTUpdateSOC                   # [RT] Update the SOC interaction
#RTUpdateE                     # [RT] Update the Enery levels on-the-fly
#SaveGhistory                  # [RT] Save the history of the green function
#RTEqScatt                     # [RT] Include Gamma0f0 term in scattering
#RTImpForMet                   # [RT] Impose structure optimized for metals
#RTzeroTempRef                 # [RT] Use zero temperature Fermi districution as reference
#RTskipPHabs                   # [RT] Skip e-p Lifetimes due to phonon absorption
#RTEvalEnergy                  # [RT] Energy variation computed on the fly
#RTEvalEntropy                 # [RT] Entropy variation computed on the fly
dTupdateTime= 0.000000     fs    # [RT] Initial Time for deltaT update (active only if non-zero)
dTupdateJump= 0.000000     fs    # [RT] Time betweem two deltaT updates
dTupdateTresh= 0.100000          # [RT][o/o] Treshold of deltaT updates
dT_MAX=-1.000000           fs    # [RT] Maximum value for the time-dependent dT
% RTBands
  2 |  7 |                           # [RT] Bands
%
Integrator= "RK2 RWA"            # [RT] Integrator. Use keywords space separated  ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA")
GrKind= "HS"                     # [RT] G-ret kind: Lorentzian (QP)/ Hyperbolic QP_secant (HS)
TwoAlpha= 1                      # [RT] C_nk ~ alpha*Gamma_nk^2
RADLifeTime= 0.000000      fs    # [RT] Radiative life-time
RADmagnific= 1.000000            # [RT] Radiative life-time magnification
PhLifeTime= 0.000000       fs    # [RT] Constant Dephasing Time
% RTehEny
 0.000000 | 0.000000 |         eV    # [RT] Electron-hole energy range
%
ScattTresh=-1.000000       eV    # [RT] Treshold on the eh energy to compute the scattering
RTstep= 100.0000           as    # [RT] Real Time step length
NETime= 1.000000           ps    # [RT] Simulation Time
DipoleEtresh= 0.100000E-4  eV    # [DIP] Treshold in the definition of R=P/deltaE
% IOtime
 1.000000 | 1.000000 | 5.000000 |  fs    # [RT] Time between two consecutive I/O (CARRIERs - GF - OUTPUT)
%
% IOCachetime
 0.000000 | 2.000000 |         fs    # [RT] Time between two consecutive (caching - I/O) of OBSERVABLES
%
% Field1_Freq
 2.230000 | 2.230000 |         eV    # [RT Field1] Frequency
%
Field1_DFreq= 0.000000     eV    # [RT Field1] Frequency step
Field1_Int= 10.00000       kWLm2 # [RT Field1] Intensity
Field1_Width= 0.000000     fs    # [RT Field1] Width
Field1_FWHM= 0.000000      fs    # [RT Field1] Full Width at Half Maximum (overwrite width if set)
Field1_kind= "QSSIN"             # [RT Field1] Kind(SIN|RES|ANTIRES|GAUSS|DELTA|QSSIN)
Field1_pol= "linear"             # [RT Field1] Pol(linear|circular)
% Field1_Dir
 1.000000 | 0.000000 | 0.000000 |        # [RT Field1] Versor
%
% Field1_Dir_circ
 0.000000 | 1.000000 | 0.000000 |        # [RT Field1] Versor_circ
%
Field1_Tstart= 0.000000    fs    # [RT Field1] Initial Time
%DephMatrix                      # [RT] Dephasing Matrix (bnd1 | bnd2 | kpt | dephasing(fs) |)
1|1|1|-1.000000|
%
Thanks!
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn

User avatar
Davide Sangalli
Posts: 411
Joined: Tue May 29, 2012 4:49 pm
Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
Contact:

Re: Error of real-time calculations

Post by Davide Sangalli » Wed Jul 07, 2021 6:12 pm

Dear S. D. Wang,
can you try to erase the

Code: Select all

ndb.dipoles*
databases generated with the first step (collisions generation) before running the second step, and let us know if it works in such case?


Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.oldism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/

sdwang
Posts: 230
Joined: Fri Apr 09, 2010 12:30 pm

Re: Error of real-time calculations

Post by sdwang » Thu Jul 08, 2021 1:24 am

Dear Davide,
I deleted the ndb.dipoles* and the 2nd step stoped with error as:
<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] Reciprocal space
<---> [02.04] K-grid lattice
<---> Grid dimensions : 4 4 4
<---> [02.05] Energies & Occupations
<---> [03] Transferred momenta grid and indexing
<---> [04] Dipoles
<---> [DIP] Checking dipoles header
<---> [WARNING]NULL SC potential!
<---> [05] NONE Real-Time Dynamics
<---> [05.01] Initialization
<---> [WARNING]User defined bands (2-7) do not respect level degeneracy
<---> [DIP] Checking dipoles header
<---> Integrator EULER + RK2 + RWA
<---> [05.01.01] Dephasing matrix setup
<---> [RT] External Matricial Dephasing applied

[ERROR] STOP signal received while in[05.01.01] Dephasing matrix setup
[ERROR]Field#1 QSSIN field has undefined duration
The input is :
# Version 5.0.3 Revision 19584 Hash 1cce2ba63
# Branch is
# MPI+SLK+SLEPC+HDF5_IO Build
# http://www.yambo-code.org
#
negf # [R] NEQ Real-time dynamics
StdoHash= 40 # [IO] Live-timing Hashes
Nelectro= 8.000000 # Electrons number
ElecTemp= 0.000000 eV # Electronic Temperature
BoseTemp=-1.000000 eV # Bosonic Temperature
OccTresh= 0.100000E-4 # Occupation treshold (metallic bands)
NLogCPUs=0 # [PARALLEL] Live-timing CPU`s (0 for all)
DBsIOoff= "none" # [IO] Space-separated list of DB with NO I/O. DB=(DIP,X,HF,COLLs,J,GF,CARRIERs,OBS,W,SC,BS,ALL)
DBsFRAGpm= "none" # [IO] Space-separated list of +DB to FRAG and -DB to NOT FRAG. DB=(DIP,X,W,HF,COLLS,K,BS,QINDX,RT,ELP
MEM_tresh= 51200 Kb # [MEMORY] Treshold on traced memory allocations/deallocations
PAR_def_mode= "balanced" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
RT_CPU= "" # [PARALLEL] CPUs for each role
RT_ROLEs= "" # [PARALLEL] CPUs roles (k,b,q,qp)
FFTGvecs= 1471 RL # [FFT] Plane-waves
EXXCut= 0.500000E-3 # [SC,RT] Cutoff on the exchange, 0=full 1=none
GfnQPdb= "none" # [EXTQP G] Database action
GfnQP_INTERP_NN= 1 # [EXTQP G] Interpolation neighbours (NN mode)
GfnQP_INTERP_shells= 20.00000 # [EXTQP G] Interpolation shells (BOLTZ mode)
GfnQP_DbGd_INTERP_mode= "NN" # [EXTQP G] Interpolation DbGd mode
% GfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP G] E parameters (c/v) eV|adim|adim
%
GfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP G] Z factor (c/v)
GfnQP_Wv_E= 0.000000 eV # [EXTQP G] W Energy reference (valence)
% GfnQP_Wv
0.00000 | 0.000000 | 0.000000 | # [EXTQP G] W parameters (valence) eV| 1|eV^-1
%
GfnQP_Wv_dos= 0.000000 eV # [EXTQP G] W dos pre-factor (valence)
GfnQP_Wc_E= 0.000000 eV # [EXTQP G] W Energy reference (conduction)
% GfnQP_Wc
0.00000 | 0.000000 | 0.000000 | # [EXTQP G] W parameters (conduction) eV| 1 |eV^-1
%
GfnQP_Wc_dos= 0.000000 eV # [EXTQP G] W dos pre-factor (conduction)
GfnRTdb= "none" # [EXTRT G] Database
GfnRT_N= 1 # [EXTRT G] Interpolation neighbours
#RTskipImposeN # [RT] Conservation of N, dN imposed by hand on-the-fly
#InducedField # [RT] Include induced field in coupling and current
Gauge= "length" # [BSE/X] Gauge (length|velocity)
#VelGaugeCorr # [RT] Correct the non local term of the pseudo with the vector potential
#RTUpdateSOC # [RT] Update the SOC interaction
#RTUpdateE # [RT] Update the Enery levels on-the-fly
#SaveGhistory # [RT] Save the history of the green function
#RTEqScatt # [RT] Include Gamma0f0 term in scattering
#RTImpForMet # [RT] Impose structure optimized for metals
#RTzeroTempRef # [RT] Use zero temperature Fermi districution as reference
#RTskipPHabs # [RT] Skip e-p Lifetimes due to phonon absorption
#RTEvalEnergy # [RT] Energy variation computed on the fly
#RTEvalEntropy # [RT] Entropy variation computed on the fly
dTupdateTime= 0.000000 fs # [RT] Initial Time for deltaT update (active only if non-zero)
dTupdateJump= 0.000000 fs # [RT] Time betweem two deltaT updates
dTupdateTresh= 0.100000 # [RT][o/o] Treshold of deltaT updates
dT_MAX=-1.000000 fs # [RT] Maximum value for the time-dependent dT
% RTBands
2 | 7 | # [RT] Bands
%
Integrator= "RK2 RWA" # [RT] Integrator. Use keywords space separated ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA")
GrKind= "HS" # [RT] G-ret kind: Lorentzian (QP)/ Hyperbolic QP_secant (HS)
TwoAlpha= 1 # [RT] C_nk ~ alpha*Gamma_nk^2
RADLifeTime= 0.000000 fs # [RT] Radiative life-time
RADmagnific= 1.000000 # [RT] Radiative life-time magnification
PhLifeTime= 0.000000 fs # [RT] Constant Dephasing Time
% RTehEny
0.000000 | 0.000000 | eV # [RT] Electron-hole energy range
%
ScattTresh=-1.000000 eV # [RT] Treshold on the eh energy to compute the scattering
RTstep= 100.0000 as # [RT] Real Time step length
NETime= 1.000000 ps # [RT] Simulation Time
DipoleEtresh= 0.100000E-4 eV # [DIP] Treshold in the definition of R=P/deltaE
% IOtime
1.000000 | 1.000000 | 5.000000 | fs # [RT] Time between two consecutive I/O (CARRIERs - GF - OUTPUT)
%
% IOCachetime
0.000000 | 2.000000 | fs # [RT] Time between two consecutive (caching - I/O) of OBSERVABLES
%
% Field1_Freq
2.230000 | 2.230000 | eV # [RT Field1] Frequency
%
Field1_DFreq= 0.000000 eV # [RT Field1] Frequency step
Field1_Int= 10.00000 kWLm2 # [RT Field1] Intensity
Field1_Width= 0.000000 fs # [RT Field1] Width
Field1_FWHM= 0.000000 fs # [RT Field1] Full Width at Half Maximum (overwrite width if set)
Field1_kind= "QSSIN" # [RT Field1] Kind(SIN|RES|ANTIRES|GAUSS|DELTA|QSSIN)
Field1_pol= "linear" # [RT Field1] Pol(linear|circular)
% Field1_Dir
1.000000 | 0.000000 | 0.000000 | # [RT Field1] Versor
%
% Field1_Dir_circ
0.000000 | 1.000000 | 0.000000 | # [RT Field1] Versor_circ
%
Field1_Tstart= 0.0100000 fs # [RT Field1] Initial Time
%DephMatrix # [RT] Dephasing Matrix (bnd1 | bnd2 | kpt | dephasing(fs) |)
2|3|1| 0.1000000|
%

I am wondering if the RT is published fully in the GPL version?
Thanks!

Shudong
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn

pyadav
Posts: 42
Joined: Thu Nov 26, 2020 2:56 pm
Contact:

Re: Error of real-time calculations

Post by pyadav » Sat Sep 11, 2021 1:50 pm

Dear Yambo team,

I'm trying to do the real-time calculation for a material and succeeded till the real-time collision calculation. After that when I'm doing the next step time-dependent BSE using the following command

Code: Select all

yambo_rt -n p -v hsex -V all qp
for input generation and running the calculation then it is getting terminated without any error in the report file but with the following error message in my err.out file (defined for error in my job.sh file) -

Code: Select all

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 192
I'm attaching the input and report file here for the reference-
tdBSE.zip
thanking you,
Pushpendra
You do not have the required permissions to view the files attached to this post.
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.

https://sites.google.com/site/amitkag1/

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myrta gruning
Posts: 311
Joined: Tue Mar 17, 2009 11:38 am
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Re: Error of real-time calculations

Post by myrta gruning » Sun Sep 12, 2021 9:38 am

Dear S. D. Wang

The problem with your real-time calculation was that you did not define the frequency of the QSSIN field by leaving it equal to zero.
Dr Myrta Grüning
Atomistic Simulation Centre
Queen's University Belfast - Northern Ireland

http://www.researcherid.com/rid/B-1515-2009

pyadav
Posts: 42
Joined: Thu Nov 26, 2020 2:56 pm
Contact:

Re: Error of real-time calculations

Post by pyadav » Tue Sep 14, 2021 7:12 am

Dear Yambo team,

Waiting for some reply that can help me out with the following issue.

thanks,
Pushpendra
pyadav wrote:
Sat Sep 11, 2021 1:50 pm
Dear Yambo team,

I'm trying to do the real-time calculation for a material and succeeded till the real-time collision calculation. After that when I'm doing the next step time-dependent BSE using the following command

Code: Select all

yambo_rt -n p -v hsex -V all qp
for input generation and running the calculation then it is getting terminated without any error in the report file but with the following error message in my err.out file (defined for error in my job.sh file) -

Code: Select all

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 192
I'm attaching the input and report file here for the reference- tdBSE.zip

thanking you,
Pushpendra
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.

https://sites.google.com/site/amitkag1/

User avatar
myrta gruning
Posts: 311
Joined: Tue Mar 17, 2009 11:38 am
Contact:

Re: Error of real-time calculations

Post by myrta gruning » Wed Sep 15, 2021 12:07 pm

Dear Pushpendra,

Just to have a bit of context. Can you run in general other real time calculations, and did you run this calculation in the simple independent particle case, for example?
Dr Myrta Grüning
Atomistic Simulation Centre
Queen's University Belfast - Northern Ireland

http://www.researcherid.com/rid/B-1515-2009

pyadav
Posts: 42
Joined: Thu Nov 26, 2020 2:56 pm
Contact:

Re: Error of real-time calculations

Post by pyadav » Tue Sep 21, 2021 5:59 am

Dear Myrta,

Thanks for the reply. The calculation is running now by erasing the 'dipole' files from the SAVE dir.

Wishes,
Pushpendra
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.

https://sites.google.com/site/amitkag1/

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