Problem in generating the output in real time approach
Posted: Fri Dec 27, 2019 7:37 am
Dear Developers,
I have done a real time calculation of h-BN by following the steps mentioned in real time calculation with BSE. I have reproduced the optical spectrum in linear regime. The I generate the input to study the system by perturbing it with different pulse at optical frequency.
negf # [R] Real-Time dynamics
HXC_Potential= "SEX" # [SC] SC HXC Potential
GfnQPdb= "E < SAVE/ndb.QP" # [EXTQP G] Database
GfnQP_N= 1 # [EXTQP G] Interpolation neighbours
% 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
0.00 | 0.00 | 0.00 | # [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
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (conduction) eV| 1 |eV^-1
%
GfnQP_Wc_dos= 0.000000 eV # [EXTQP G] W dos pre-factor (conduction)
% RTBands
6 | 10 | # [RT] Bands
%
Integrator= "RK2" # [RT] Integrator. Use keywords space separated ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA")
PhLifeTime= 5.000000 fs # [RT] Dephasing Time
RTstep=0.500000 fs # [RT] Real Time step length
NETime=100.000000 fs # [RT] Simulation Time
% IOtime
0.50 | 0.50 | 0.50 | fs # [RT] Time between to consecutive I/O (OBSERVABLEs,CARRIERs - GF - OUTPUT)
%
% Field1_Freq
5.07 | 5.07 | eV # [RT Field1] Frequency
%
Field1_Int= 100000.000000 kWLm2 # [RT Field1] Intensity
Field1_Width= 50.000000 fs # [RT Field1] Width
Field1_kind= "QSSIN" # [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 | 0.000000 | 0.000000 | # [RT Field1] Versor_circ
%
Field1_Tstart= 0.100000fs # [RT Field1] Initial Time
In the input I Otime is set as follows
% IOtime
0.50 | 0.50 | 0.50 | fs # [RT] Time between to consecutive I/O (OBSERVABLEs,CARRIERs - GF - OUTPUT)
%
In the output
---I/O---
T between I/O of OBS [fs]: 0.5000000
I/O of GFs [fs]: 0.5000000
outputs [fs]: 0.5000000
However, In my out file the information about the CARRIERS generated by the applied pulse is missing. Could you help me in this regard.
Thanking you
Bramha
I have done a real time calculation of h-BN by following the steps mentioned in real time calculation with BSE. I have reproduced the optical spectrum in linear regime. The I generate the input to study the system by perturbing it with different pulse at optical frequency.
negf # [R] Real-Time dynamics
HXC_Potential= "SEX" # [SC] SC HXC Potential
GfnQPdb= "E < SAVE/ndb.QP" # [EXTQP G] Database
GfnQP_N= 1 # [EXTQP G] Interpolation neighbours
% 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
0.00 | 0.00 | 0.00 | # [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
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (conduction) eV| 1 |eV^-1
%
GfnQP_Wc_dos= 0.000000 eV # [EXTQP G] W dos pre-factor (conduction)
% RTBands
6 | 10 | # [RT] Bands
%
Integrator= "RK2" # [RT] Integrator. Use keywords space separated ( "EULER/EXPn/INV" "SIMPLE/RK2/RK4/HEUN" "RWA")
PhLifeTime= 5.000000 fs # [RT] Dephasing Time
RTstep=0.500000 fs # [RT] Real Time step length
NETime=100.000000 fs # [RT] Simulation Time
% IOtime
0.50 | 0.50 | 0.50 | fs # [RT] Time between to consecutive I/O (OBSERVABLEs,CARRIERs - GF - OUTPUT)
%
% Field1_Freq
5.07 | 5.07 | eV # [RT Field1] Frequency
%
Field1_Int= 100000.000000 kWLm2 # [RT Field1] Intensity
Field1_Width= 50.000000 fs # [RT Field1] Width
Field1_kind= "QSSIN" # [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 | 0.000000 | 0.000000 | # [RT Field1] Versor_circ
%
Field1_Tstart= 0.100000fs # [RT Field1] Initial Time
In the input I Otime is set as follows
% IOtime
0.50 | 0.50 | 0.50 | fs # [RT] Time between to consecutive I/O (OBSERVABLEs,CARRIERs - GF - OUTPUT)
%
In the output
---I/O---
T between I/O of OBS [fs]: 0.5000000
I/O of GFs [fs]: 0.5000000
outputs [fs]: 0.5000000
However, In my out file the information about the CARRIERS generated by the applied pulse is missing. Could you help me in this regard.
Thanking you
Bramha