The ABINIT Users Mailing List ( CLOSED )

[Dominik Legut <legut@IPM.Cz>]

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

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 Dominik Legut                               tel.+420/5/32290461
 Institute of Physics of Materials           fax.+420/5/41218657
 Academy of Sciences of the Czech Republic   email: legut@ipm.cz
 Zizkova 22, Brno
 CZ-616 62
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