Problem with calculating and printing orbital moment

Running Abinit Ground state
1

Hi,

I am facing three problem while calculating the orbital moment. I took the example v9-t112.abi. Here I attached the input file. I am using abinit v9.8.3

Let me put the error one by one:

(1) When I use spinorbit+DFT+U with prt_lorbmag=1, it gives the error below

chkinp: Checking input parameters for consistency.

— !WARNING
src_file: m_chkinp.F90
src_line: 3568
message: |

  • DFT+U+SpinOrbit is still on test *
  •  (not yet in production)*

and

— !ERROR
src_file: m_parser.F90
src_line: 3758
mpi_rank: 2
message: |

  • Found token: PRT_LORBMAG in the input file.*
  • This name is not one of the registered input variable names (see https://docs.abinit.org/).*
  • Action: check your input file. Perhaps you mistyped the input variable,*
  • or specified “img”, although this was not permitted for this input variable.*
    …

(2) Then I switch the prt_lorbmag=0, it worked. I don’t understand why SpinOrb+DFT+U is working without prt_lorbmag command when it said it is still on test?

(3) Then I switch the LDA+U part and ran it again with prt_lorbmag=1, it gives again the similar error.

— !ERROR
src_file: m_parser.F90
src_line: 3758
mpi_rank: 3
message: |

  • Found token: PRT_LORBMAG in the input file.*
  • This name is not one of the registered input variable names (see https://docs.abinit.org/).*
  • Action: check your input file. Perhaps you mistyped the input variable,*
  • or specified “img”, although this was not permitted for this input variable.*
    …

Seemingly the prt_lorbmag is not in the system anymore. How do I get the orbital moment in that system?

Thanks and regards,
Rajesh
NiO.abi (646 Bytes)

2

Dear Rajesh,

In order to make sure you are using the version that contains this keyword, you can check in your abinit source file under: src/57_iovars/m_chkinp.F90 and/or the existence of the test file you mentioned in your own version.

Secondly,prt_lorbmag is attached to the use of both PAW and DFT+U. I am not sure if the xml pseudos you provide are the PAW format or not.

Cheers,
Bogdan

3

As Bogdan suggests, please try the latest version of abinit (10.2 online for the moment). The behavior is indeed a bit strange: it should either refuse or accept the prt_lobmag flag systmatically…

The orbital moment has always been calculated, but not output. This flag turns on the printing.

The XML pseudo is fine, the only ones we distribute as XML are PAW datasets.

4

Hi Bogdan and Mverstra,

I don’t find m_chkinp.F90 in to my "build_gfortran folder where I built the abinit executable. I have m_chkinp.o instead.

It also exists in the downloaded src folder but not in my build_gfortran folder.

However, I find that the orbital moment has been calculated in the tutorial “properties at the nucleus” in terms of ppm unit which is used in the NMR as chemical shift. But, I was lokking for orbital moment calculation in terms of uB. How do we get that quantity?

Thanks,
Rajesh