The ABINIT Users Mailing List ( CLOSED )

[torrent@bruyeres.cea.fr]

Dear Dominik,


First, an explanation of the variables useful for spin-orbit calculations:

pspso :
  2 if you want to take into account the spin-orbit part of the 
pseudopotential,
  1 otherwise (you can use a spin-orbit pseudopotential without the spin-orbit
part)

nspinor :
  This is the number of spinorial components of the wave functions ; you have 
to
set it to 2 in case of spin-orbit.


Then the error message you got ( 'Pseudopotential file cannot give spin-orbit
characteristics') :
This message (not clear indeed) means that you try to use a pseudopotential 
with
the wrong type ('pspcod' in the pseudopotential file) in a spin-orbit 
calculation :
at present time, only HGH (pspcod=3) and MT phoney (pspcod=5) 
pseudopotentials can
have spin-orbit !
So use a pseudopotential with pspcod=3 or 5.
HGH pseudopotentials (pspcod=3) already have spin-orbit included (you do not 
need
to change them).
MT Phoney pseudopotentials must be changed according to the 
'psp5spinorbit.info'
file.


Best regards,


Marc


-------------------------------------------
Marc Torrent
CEA Bruyeres le Chatel, BP 12, 91 680  Bruyeres le Chatel. France
-------------------------------------------




Dominik Legut wrote:

> Dear Abinit users,
> after a while I could not set up a calculation including spin-orbit
> coupling. Generally, I am little bit confused about the input for
> spin-orbit calculation. According to information within file
> psp5spinorbit.info, I could used Troullier-Martins type of
> pseudopotential, and doubled the lines where l/=0 and change the nproj
> from 1 to 2. Then, I set up into the *.in file
> following variables (except the ordinary ones)
> pspso 1*1
> nspinor 2
> nsppol 1
>
> If this input is submitted, the end of log file  looks like:
>    2.00000000000000    0.95100000000000    1.46500000000000
> rchrg,fchrg,qchrg
>
> Input/Output Error 137: Value not recognized
>
>    In Procedure: psp1in
>         At Line: 210
>
>       Statement: List-Directed READ
>            Unit: 9
>    Connected To: 82pb.pspnc
>            Form: Formatted
>          Access: Sequential
> Records Read   : 12
> Records Written: 0
>
> Current I/O Buffer:
>
>     2    .951   1.465    2   3.9285604        l,e99.0,e99.9,nproj,rcpsp
>                                               !
>
> --------------------------------------------------------------------------------
> If I used the pspso 1*2 then the log file ends with:
> pspatm: ERROR -
>   Pseudopotential file cannot give spin-orbit characteristics,
>   while pspso(itype)=  2.
>   Action : check your pseudopotential and input files for consistency.
>
>  leave_new : decision taken to exit ...
> FORTRAN STOP  1
>
> What am I missing to do to make the spin-orbit calculation work?
> Thanks for any comment.
>
>  Dominik Legut