Hallo
In new ABINIT 7.10.4 version remain the same problems with calculation of U-correction with nspden=4.
Best regards
Alex
Problem DFT+U vector magnetization
Moderator: bguster
Re: Problem DFT+U vector magnetization
Dear Alex,
Sorry for the delay.
What is the problem with the DFT+U vector magnetization with nspden=4 ?
Best regards
Bernard Amadon
PS: Could you give your name and affiliation, thanks!
Sorry for the delay.
What is the problem with the DFT+U vector magnetization with nspden=4 ?
Best regards
Bernard Amadon
PS: Could you give your name and affiliation, thanks!
Bernard Amadon
CEA
France
CEA
France
Re: Problem DFT+U vector magnetization
Thank you for the answer.
The problem is definition of U-parameter in antiferromagnetic system with spin-orbit coupling. At calculation of U-parameter with spin-orbit-coupling the result consist of zeros and arises errors in .out file: "Matrix response chi_0 is singular Probably too many symmetries kept Matrix response chi is singular Probably too many symmetries kept" and warning in .log file:
"-- !WARNING
message: |
LDA+U+SpinOrbit is still on test
(not yet in production)
src_file: chkinp.F90
src_line: 2591"
My system is very asymmetrical and the further reduction of symmetry is not possible. I see, that this function unfortunately today is not realized and hope to realisation in future. Know you other methods of U parameter in the systems definition? Now i can run only the collinear calculation.
Best regards
Alexander Zaichenko
Göttingen
The problem is definition of U-parameter in antiferromagnetic system with spin-orbit coupling. At calculation of U-parameter with spin-orbit-coupling the result consist of zeros and arises errors in .out file: "Matrix response chi_0 is singular Probably too many symmetries kept Matrix response chi is singular Probably too many symmetries kept" and warning in .log file:
"-- !WARNING
message: |
LDA+U+SpinOrbit is still on test
(not yet in production)
src_file: chkinp.F90
src_line: 2591"
My system is very asymmetrical and the further reduction of symmetry is not possible. I see, that this function unfortunately today is not realized and hope to realisation in future. Know you other methods of U parameter in the systems definition? Now i can run only the collinear calculation.
Best regards
Alexander Zaichenko
Göttingen
Re: Problem DFT+U vector magnetization
Dear Alexander,
Sorry, I was missing your point. The calculation of U within cRPA is implemented in ABINIT only if nspinor=1 (collinear case). It
was not written in the doc. So I have just updated it now (input variable: ucrpa) in the doc.
Best regards
Bernard
Sorry, I was missing your point. The calculation of U within cRPA is implemented in ABINIT only if nspinor=1 (collinear case). It
was not written in the doc. So I have just updated it now (input variable: ucrpa) in the doc.
Best regards
Bernard
Bernard Amadon
CEA
France
CEA
France
Re: Problem DFT+U vector magnetization
Thank you for the fast answer
But i have used linear response method, not RPA and i did not know, that in GW calculation is the same problem.
Best regards
Alexander
But i have used linear response method, not RPA and i did not know, that in GW calculation is the same problem.
Best regards
Alexander
Re: Problem DFT+U vector magnetization
In fact, my point is that the calculation of the effective Coulomb Interaction U with the constrained Random Phase Approximation (cRPA)
is not implemented in the case nspinor=2. (I am not discussing GW calculations in general).
Concerning the linear response method to compute U, to my knowledge, it was also not implemented in non collinear case.
Best regards
Bernard
is not implemented in the case nspinor=2. (I am not discussing GW calculations in general).
Concerning the linear response method to compute U, to my knowledge, it was also not implemented in non collinear case.
Best regards
Bernard
Bernard Amadon
CEA
France
CEA
France