[Wien] hexagonal str

[Kulkova S.E.]

Dear Wien2k users,

I'm trying to calculate TiNi3 electronic structure. From Metal Reference book 
I found that it has hexagonal structure with symmetry P63/mmc (struct file is 
attached), lattice parameters a=5.10 A and c=8.30 A, atomic positions were 
presented too. But with common RMT radii I can't pass through the nn 
distance. The smaller  RMT (1.35 for Ni and Ti is sufficient for NN) leads to 
the large core leakage (about 0.064 on Ni). Could anyone help me in this 
situation. Any advices are wellcome.

Thank you very much in advance.
Chudinov Dmitry

^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Magister of Physics
Russia, Tomsk
Institute of Strength Physics and Materials Science, SB RAS
Laboratory of nonequilibrium states theory
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
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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= 0
ATOM   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:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   2: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 6          ISPLIT= 0
ATOM   2:X= 0.50000000 Y=0.50000000 Z=0.50000000
ATOM   2:X= 0.00000000 Y=0.50000000 Z=0.50000000
ATOM   2:X= 0.00000000 Y=0.50000000 Z=0.00000000
ATOM   2:X= 0.50000000 Y=0.00000000 Z=0.50000000
ATOM   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 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 0
ATOM   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:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   4: X=0.16666667 Y=0.33333333 Z=0.25000000
          MULT= 6          ISPLIT= 0
ATOM   4:X= 0.83333333 Y=0.66666667 Z=0.75000000
ATOM   4:X= 0.83333333 Y=0.16666667 Z=0.75000000
ATOM   4:X= 0.16666667 Y=0.83333333 Z=0.25000000
ATOM   4:X= 0.33333333 Y=0.16666667 Z=0.75000000
ATOM   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 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS