Yambo Community Forum

Dear Developers,
I have installed the yambo-5.0.3 with intel-19 successfully. Then, I proceed for a test calculation (hBN) to see if real time simulation is running fine or not. I could run up to collision part with out any error. When I do the real time simulation I encountered following error
Following input for realtime simulation is used

negf # [R] NEQ Real-time dynamics
RT_CPU= "10 4 1 1" # [PARALLEL] CPUs for each role
RT_ROLEs= "k,b,qp,q" # [PARALLEL] CPUs roles (k,b,q,qp)
HXC_Potential= "SEX+HARTREE" # [SC] SC HXC Potential
FFTGvecs= 2597 RL # [FFT] Plane-waves
HARRLvcs= 14113 RL # [HA] Hartree RL components
GfnQPdb= "E < SAVE/ndb.QP" # [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
0.000000 | 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
0.000000 | 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)
% RTBands
1 | 10 | # [RT] Bands
%
Integrator= "RK2" # [RT] Integrator. Use keywords space separated ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA")
PhLifeTime= 0.000000 fs # [RT] Constant Dephasing Time
RTstep= 10.00000 as # [RT] Real Time step length
NETime=60.000000 fs # [RT] Simulation Time
% IOtime
2.000000 | 1.000000 | 0.100000 | fs # [RT] Time between two consecutive I/O (CARRIERs - GF - OUTPUT)
%
% Field1_Freq
0.000000 | 0.000000 | eV # [RT Field1] Frequency
%
Field1_Int=1000.000000 kWLm2 # [RT Field1] Intensity
Field1_Width= 0.000000 fs # [RT Field1] Width
Field1_kind= "DELTA" # [RT Field1] Kind(SIN|RES|ANTIRES|GAUSS|DELTA|QSSIN)
Field1_pol= "linear" # [RT Field1] Pol(linear|circular)
% Field1_Dir
0.000000 | 1.000000 | 0.000000 | # [RT Field1] Versor
%
% Field1_Dir_circ
0.000000 | 1.000000 | 0.000000 | # [RT Field1] Versor_circ
%
Field1_Tstart= 0.010000 fs # [RT Field1] Initial Time

I got the error mentioned below
[ERROR] STOP signal received while in[04] Dipoles

[ERROR] Trying to overwrite variable DIP_iR_k_0001_spin_0001 in ./SAVE//ndb.dipoles_fragment_1 with wrong dimensions

Can any one help me why this error is appearing and how to solve this. The configure options that is used by yambo-5.0.3 is also attached

Regards,

Dear Bramchari,

not easy to spot the problem, it seems you have dipoles database from a previous run and for some reason yambo is not able to overwrite them. Hopefully you can try to delete
./SAVE//ndb.dipoles* files and run again the calculation.

Best,
Daniele

Dear Sir,
Thanks a lot for the reply. The given suggestions works fine. Now, the calculation is running without any problem. I would like confirm that By deleting the files as suggested will not have any impact on the result. Am I right?

Regards,

Dear Bramachari,
it has not any impact has the dipole file are recalculated, you can veify it looking into the SAVE directory.

Best,
Daniele

Dear Sir,
Thank a lot for the reply.

Regards,