RPA and alda give the same result?
Posted: Fri Oct 17, 2014 3:15 pm
Dear all:
The results from yambo -o c -k hartree and yambo -o c -k alda give me the exactly same results about eps file. I have tested the converge but the results are still the same, so what is the possible reason? the input file is below:
for hartree:
optics # [R OPT] Optics
chi # [R CHI] Dyson equation for Chi.
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc
NGsBlkXd= 1000 RL # [Xd] Response block size
% QpntsRXd
1 | 1 | # [Xd] Transferred momenta
%
% BndsRnXd
1 | 600 | # [Xd] Polarization function bands
%
% EnRngeXd
0.00000 | 10.00000 | eV # [Xd] Energy range
%
% DmRngeXd
0.10000 | 0.10000 | eV # [Xd] Damping range
%
ETStpsXd= 100 # [Xd] Total Energy steps
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%
and for alda:
optics # [R OPT] Optics
chi # [R CHI] Dyson equation for Chi.
tddft # [R K] Use TDDFT kernel
Chimod= "ALDA" # [X] IP/Hartree/ALDA/LRC/BSfxc
FxcGRLc= 1000 RL # [TDDFT] XC-kernel RL size
NGsBlkXd= 1000 RL # [Xd] Response block size
% QpntsRXd
1 | 1 | # [Xd] Transferred momenta
%
% BndsRnXd
1 | 600 | # [Xd] Polarization function bands
%
% EnRngeXd
0.00000 | 10.00000 | eV # [Xd] Energy range
%
% DmRngeXd
0.10000 | 0.10000 | eV # [Xd] Damping range
%
ETStpsXd= 100 # [Xd] Total Energy steps
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%
The results from yambo -o c -k hartree and yambo -o c -k alda give me the exactly same results about eps file. I have tested the converge but the results are still the same, so what is the possible reason? the input file is below:
for hartree:
optics # [R OPT] Optics
chi # [R CHI] Dyson equation for Chi.
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc
NGsBlkXd= 1000 RL # [Xd] Response block size
% QpntsRXd
1 | 1 | # [Xd] Transferred momenta
%
% BndsRnXd
1 | 600 | # [Xd] Polarization function bands
%
% EnRngeXd
0.00000 | 10.00000 | eV # [Xd] Energy range
%
% DmRngeXd
0.10000 | 0.10000 | eV # [Xd] Damping range
%
ETStpsXd= 100 # [Xd] Total Energy steps
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%
and for alda:
optics # [R OPT] Optics
chi # [R CHI] Dyson equation for Chi.
tddft # [R K] Use TDDFT kernel
Chimod= "ALDA" # [X] IP/Hartree/ALDA/LRC/BSfxc
FxcGRLc= 1000 RL # [TDDFT] XC-kernel RL size
NGsBlkXd= 1000 RL # [Xd] Response block size
% QpntsRXd
1 | 1 | # [Xd] Transferred momenta
%
% BndsRnXd
1 | 600 | # [Xd] Polarization function bands
%
% EnRngeXd
0.00000 | 10.00000 | eV # [Xd] Energy range
%
% DmRngeXd
0.10000 | 0.10000 | eV # [Xd] Damping range
%
ETStpsXd= 100 # [Xd] Total Energy steps
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%