Re: TDDFT Drude term questions
Posted: Sun Nov 05, 2023 10:59 pm
Dear Dario,
Thank you so much for helping!
1. I did try " GrFnTpXd= "T" " or " GrFnTpXd= "r" " , but those "NaN" are still there. And the strange thing is that with Drude term, even I put " GrFnTpXd= "T" " or " GrFnTpXd= "r" " , but after the runs, it automatically became " GrFnTpXd= "R" ".
I will try to recompile the code with double precision and test it again.
2. If I use the recipe in 10.1103/PhysRevB.107.155130 to estimate the intraband frequency omega_A, can I do it with TDDFT IP/RPA, RPA/HARTREE, or ALDA to get the dielectric function or EELS data (for q=0 and q not zero)? then to get the Y_E(w) and Y(w).
I am not sure how you get the Y_E(w) and Y(w) in 10.1103/PhysRevB.107.155130. It seems that you did GW related calculations to get the dielectric function, right?
3. Another important question.
In TDDFT calculation, say TDDFT ALDA, to get the dielectric function or EELS data,
for q=0, I need to set "
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%
"
here, I set the electric field direction 1 0 0.
However, for q not zero, for example, the second q point in my system is " Q [ 2]: 0.000000 0.000000 0.100000 [rlu] " , it seems that this q is pointing to the z axis (or vector c). but I am not sure what the direction of E field is for this second q point.
So, my question is that are the directions of E fields for q=0 case and q-not-zero-case required to be the same? Is " LongDrXd " only working for q=0 case? How to set the E field direction for q not zero case?
4. If I do TDDFT ALDA to get the dielectric function and EELS data (for q=0 and q not zero), then to get the Y_E(w) and Y(w), is any requirement for the size of the smallest non zero q? for example, the second q is " Q [ 2]: 0.000000 0.000000 0.100000 [rlu] " ,
is 0.1 rlu enough?
I appreciate your help very much!
Best,
Hong
Thank you so much for helping!
1. I did try " GrFnTpXd= "T" " or " GrFnTpXd= "r" " , but those "NaN" are still there. And the strange thing is that with Drude term, even I put " GrFnTpXd= "T" " or " GrFnTpXd= "r" " , but after the runs, it automatically became " GrFnTpXd= "R" ".
I will try to recompile the code with double precision and test it again.
2. If I use the recipe in 10.1103/PhysRevB.107.155130 to estimate the intraband frequency omega_A, can I do it with TDDFT IP/RPA, RPA/HARTREE, or ALDA to get the dielectric function or EELS data (for q=0 and q not zero)? then to get the Y_E(w) and Y(w).
I am not sure how you get the Y_E(w) and Y(w) in 10.1103/PhysRevB.107.155130. It seems that you did GW related calculations to get the dielectric function, right?
3. Another important question.
In TDDFT calculation, say TDDFT ALDA, to get the dielectric function or EELS data,
for q=0, I need to set "
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%
"
here, I set the electric field direction 1 0 0.
However, for q not zero, for example, the second q point in my system is " Q [ 2]: 0.000000 0.000000 0.100000 [rlu] " , it seems that this q is pointing to the z axis (or vector c). but I am not sure what the direction of E field is for this second q point.
So, my question is that are the directions of E fields for q=0 case and q-not-zero-case required to be the same? Is " LongDrXd " only working for q=0 case? How to set the E field direction for q not zero case?
4. If I do TDDFT ALDA to get the dielectric function and EELS data (for q=0 and q not zero), then to get the Y_E(w) and Y(w), is any requirement for the size of the smallest non zero q? for example, the second q is " Q [ 2]: 0.000000 0.000000 0.100000 [rlu] " ,
is 0.1 rlu enough?
I appreciate your help very much!
Best,
Hong