Dear Developers,
I am facing a problem while doing the calculation for the non-linear response (Berry phase approach) for hBN. I am getting NAN value for the polarisation for the real time simulation.
* * * Polarization * * *
==========================
Volume : 385.50331780 bohr^3
Direction: 1
Numer of k-points per string : 14
Numer of different strings : 14
Electronic Phase : NaN mod(2)
Ionic Phase : -0.33333333 mod(1)
Total Phase : NaN mod(1)
Polarization : NaN mod( 4.71773722) (e/Volume).bohr
Polarization : NaN mod( 0.01223786) e/bohr^2
Polarization : NaN mod( 0.70018647) C/m^2
Direction: 2
Numer of k-points per string : 14
Numer of different strings : 14
Electronic Phase : NaN mod(2)
Ionic Phase : 0.33333333 mod(1)
Total Phase : NaN mod(1)
Polarization : NaN mod( 4.71773722) (e/Volume).bohr
Polarization : NaN mod( 0.01223786) e/bohr^2
Polarization : NaN mod( 0.70018647) C/m^2
The total polarization has module 1 !!
* * * Non-linear dynamics parameters * * *
============================================
Initial Polarization : NaN NaN NaN
Input for the calculation is given below
nloptics # [R NL] Non-linear optics
% NLBands
3 | 6 | # [NL] Bands
%
NLverbosity= "low" # [NL] Verbosity level (low | high)
NLstep= 0.0100 fs # [NL] Real Time step length
NLtime=-1.000000 fs # [NL] Simulation Time
NLintegrator= "INVINT" # [NL] Integrator ("EULEREXP/RK2/RK4/RK2EXP/HEUN/INVINT/CRANKNIC")
NLCorrelation= "SEX" # [NL] Correlation ("IPA/HARTREE/TDDFT/LRC/LRW/JGM/SEX")
NLLrcAlpha= 0.000000 # [NL] Long Range Correction
% NLEnRange
0.200000 | 8.000000 | eV # [NL] Energy range
%
NLEnSteps= 40 # [NL] Energy steps
NLDamping= 0.200000 eV # [NL] Damping
#UseDipoles # [NL] Use Covariant Dipoles (just for test purpose)
#FrSndOrd # [NL] Force second order in Covariant Dipoles
#EvalCurrent # [NL] Evaluate the current
#InducedField # [RT] Include induced field in coupling and current
NLGvecs= 4015 RL # [NL] Number of G vectors in NL dynamics for Hartree/TDDFT
% ExtF_Dir
1.000000 | 1.000000 | 0.000000 | # [NL ExtF] Versor
%
ExtF_FrStep= 0.000000 eV # [NL ExtF] Frequency step
ExtF_Int= 1000. kWLm2 # [NL ExtF] Intensity
ExtF_Width= 0.000000 fs # [NL ExtF] Field Width
ExtF_kind= "SOFTSIN" # [NL ExtF] Kind(SIN|SOFTSIN|RES|ANTIRES|GAUSS|DELTA|QSSIN)
ExtF_Tstart= 0.0100 fs # [NL ExtF] Initial Time
GfnQPdb= "E < SAVE/ndb.QP" # [EXTQP G] Database
I could not find out the reason of getting the value of polarisation as NAN. I need help to rectify this. Any suggestion will be apprecitated.
Bets wishes,
Bramhachari Khamari
Problem in real time simulation for non-linear response using yambo_nl
Moderators: Davide Sangalli, claudio, myrta gruning
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- Posts: 96
- Joined: Wed Oct 23, 2019 5:52 am
Problem in real time simulation for non-linear response using yambo_nl
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.
- claudio
- Posts: 458
- Joined: Tue Mar 31, 2009 11:33 pm
- Location: Marseille
- Contact:
Re: Problem in real time simulation for non-linear response using yambo_nl
Which version of Yambo are you using?
I think this problem was solved in 4.5.1
https://github.com/yambo-code/yambo/wik ... -format%29
best
Claudio
I think this problem was solved in 4.5.1
https://github.com/yambo-code/yambo/wik ... -format%29
best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
-
- Posts: 96
- Joined: Wed Oct 23, 2019 5:52 am
Re: Problem in real time simulation for non-linear response using yambo_nl
Dear Sir,
Thank you for the quick reply. Right now, I am using Yambo-4.4.0. I will install newly released version that you have mentioned.
Regards,
Bramhachari Khamari
Thank you for the quick reply. Right now, I am using Yambo-4.4.0. I will install newly released version that you have mentioned.
Regards,
Bramhachari Khamari
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.