We were trying to simulate the properties of a
Heusler alloy in presence of external magnetic field. Consequently, we
have edited the input file case.inorb as shown below:

  3  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
   1 1 2                          iatom nlorb, lorb
   2 1 2                          iatom nlorb, lorb
   0.1.                             Bext in T

"0.1." is not a valid number (the program does not know what to do with the 2 dots.)

PS: I'd recommend a much larger field. And be aware that the action acting on the orbital moment is only a crude onsite-approximation.

   0. 0. 1.                         direction of Bext in terms of

lattice vectors

However, after first cycle an error appeared as fllows;

forrtl: severe (59): list-directed I/O syntax error, unit 5, file
Image              PC                Routine            Line        Source
orb                00000000004403FA  Unknown               Unknown  Unknown
orb                000000000043DFF7  Unknown               Unknown  Unknown
orb                000000000040D590  init_                     188  init.f
orb                0000000000403A81  MAIN__                    103  main.f
orb                00000000004031F6  Unknown               Unknown  Unknown
libc.so.6          0000003E0FC1ED1D  Unknown               Unknown  Unknown
orb                00000000004030E9  Unknown               Unknown  Unknown

 >   stop error

We guess there is some problem in our provided format of the input file!


Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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