The Raman(NLO) calculation for the ferromagnetic system
Posted: Sun Dec 15, 2019 4:42 pm
Dear Abinit users,
I was trying to performing the FULL DFPT calculation to get the Raman tensor for some ferromagnetic system.
In my experiment , I let the code determine the total spin-polarization, by using a metallic value for occopt(e.g. 4 7)
But in the calculation i got the ERROR message:
chkint_prt: ERROR -
Context: the value of the variable usepead is 0.
Context: the value of the variable optdriver is 5.
The value of the input variable occopt is 4, while it must be
equal to 1
Action: you should change one of the input variables occopt,
usepead or optdriver.
So I try to determine the spin by using the spinmagntarget variable
But again, the code send me an ERROR message:
--- !ERROR
src_file: m_chkinp.F90
src_line: 2888
mpi_rank: 0
message: |
spinmagntarget was input as 4.00
For a response function run, spinmagntarget is required to be 0.0d0 or the default value.
Action: modify value spinmagntarget or nsppol in input file.
...
Dose that means i cannot calculate the non-linear properties for ferromagnetic system ?
By the way i can finish the calculation if i set the spinmagntarget to 0 .
But it will be the anti-ferromagnetic.
I'll be glad to hear any kind of suggestion.
Thank you!
Andy
I was trying to performing the FULL DFPT calculation to get the Raman tensor for some ferromagnetic system.
In my experiment , I let the code determine the total spin-polarization, by using a metallic value for occopt(e.g. 4 7)
But in the calculation i got the ERROR message:
chkint_prt: ERROR -
Context: the value of the variable usepead is 0.
Context: the value of the variable optdriver is 5.
The value of the input variable occopt is 4, while it must be
equal to 1
Action: you should change one of the input variables occopt,
usepead or optdriver.
So I try to determine the spin by using the spinmagntarget variable
But again, the code send me an ERROR message:
--- !ERROR
src_file: m_chkinp.F90
src_line: 2888
mpi_rank: 0
message: |
spinmagntarget was input as 4.00
For a response function run, spinmagntarget is required to be 0.0d0 or the default value.
Action: modify value spinmagntarget or nsppol in input file.
...
Dose that means i cannot calculate the non-linear properties for ferromagnetic system ?
By the way i can finish the calculation if i set the spinmagntarget to 0 .
But it will be the anti-ferromagnetic.
I'll be glad to hear any kind of suggestion.
Thank you!
Andy