[Wien] TiNi3 struct

[Chudinov D.V.]

Dear Prof. Blaha,

Thank you very much for you replay!

> No, you must "add" 1 to every negative coordinate (structgen does it
> automatically for you).

I'm fully agree with you. I entered the first position of the Ni atom from 
ICSD (1/6, 1/3, 1/4) and other appeared automatically.

> My suspicion is that you entered the lattice parameters in Ang, but forgot
> to set the proper unit=ANG in the structgenerator.

No, unit is OK. You can see it in my TiNi3 struct file below.

> Wien saves it internally in bohr (and also the default input is in
> bohr). Check the lattice parameters eg. in case.outputnn, where they are
> listed in Bohr. Convert into Ang by multiplication with 0.529177 anc
> check if it agrees with your ICSD reference.

I checked. It agrees.

I don't understand what is my problem (where I made a mistake).

Sincerely yours,
Dmitry
**************************************************************
TiPd3 P63/mmc (194)
H   LATTICE,NONEQUIV.ATOMS:  4194_P63/mmc
MODE OF CALC=RELA unit=bohr
  9.637607  9.637607 15.684733 90.000000 90.000000120.000000
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -1: X=0.66666667 Y=0.33333333 Z=0.75000000
Ti         NPT=  381  R0=0.00005000 RMT=    2.2000   Z: 22.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 6          ISPLIT= 8
      -2: X=0.50000000 Y=0.50000000 Z=0.50000000
      -2: X=0.00000000 Y=0.50000000 Z=0.50000000
      -2: X=0.00000000 Y=0.50000000 Z=0.00000000
      -2: X=0.50000000 Y=0.00000000 Z=0.50000000
      -2: X=0.50000000 Y=0.50000000 Z=0.00000000
Ni         NPT=  381  R0=0.00005000 RMT=    2.3000   Z: 28.0
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -3: X=0.00000000 Y=0.00000000 Z=0.50000000
Ti         NPT=  381  R0=0.00005000 RMT=    2.2000   Z: 22.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.16666667 Y=0.33333333 Z=0.25000000
          MULT= 6          ISPLIT= 8
      -4: X=0.83333333 Y=0.66666667 Z=0.75000000
      -4: X=0.83333333 Y=0.16666667 Z=0.75000000
      -4: X=0.16666667 Y=0.83333333 Z=0.25000000
      -4: X=0.33333333 Y=0.16666667 Z=0.75000000
      -4: X=0.66666667 Y=0.83333333 Z=0.25000000
Ni         NPT=  381  R0=0.00005000 RMT=    2.3000   Z: 28.0
LOCAL ROT MATRIX:    0.0000000 0.8660254 0.5000000
                     0.0000000-0.5000000 0.8660254
                     1.0000000 0.0000000 0.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
******************************************************************