Problem in real time simulation for non-linear response using yambo_nl
Posted: Mon Feb 24, 2020 9:03 am
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
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