[Wien] Help Wien2k

[saurabh samant]

Dear Peter Blaha & Wien2k users
I was trying to reproduce the results of hcp Cd from DFT & Family Of
LAPW methods: a step by step intoduction by S. Cottenier pg 36. The
following struct.file is created by giving input: no. of inequivalent
atoms = 1, latt. const.= 5.63, 5.63, 10.61(bohr), 90, 90 ,120 (deg).
cad
H   LATTICE,NONEQUIV.ATOMS:  1
MODE OF CALC=RELA unit=bohr
  5.630252  5.630252 10.617619 90.000000 90.000000120.000000
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.25000000
          MULT= 1          ISPLIT= 8
Cd         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 48.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   0      NUMBER OF SYMMETRY OPERATIONS


which is different from the struct.file given in the text. When
initializing the following warning appears in view.outputsgroup

warning: !!! Struct file is not consistent with space group found.

----------------------------------------------------------------------

Bravais lattice: Hexagonal

     a             b            c
 5.63025200    5.63025200   10.61761900
     alpha         beta         gamma
 90.00000000    90.00000000   120.00000000


===== Decomposition of new basis vectors over input basis =====
 1.000000   0.000000  0.000000  <;--- 1
 0.000000   1.000000  0.000000  <;--- 2
 0.000000   0.000000  1.000000  <;--- 3

==== Number of atoms in cell: 1
==== Atom positions:

 0.00000000   0.00000000  0.00000000
 Cd

==== Number of nonequivalent sorts: 1
==== Nonequivalent atoms, point group for each sort: ====

Sort number: 1
  Names of point group: 6/mmm  6/m 2/m 2/m     D6h
  New basis vectors for this point group:
    1.0000   0.0000  0.0000  <;--- 1
    0.0000   1.0000  0.0000  <;--- 2
    0.0000   0.0000  1.0000  <;--- 3

  Atom positions: 1
   0.00000000   0.00000000  0.00000000
   Cd

======================================================================

Number and name of space group: 191 (P 6/m m m)
- Short - Full - Schoenflies - names of point group:
 6/mmm  6/m 2/m 2/m     D6h

Number of symmetry operations: 24
Operation: 1
 1.0   0.0   0.0  0.000
 0.0   1.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 2
 0.0  -1.0   0.0  0.000
 1.0  -1.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 3
-1.0   1.0   0.0  0.000
-1.0   0.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 4
-1.0   0.0   0.0  0.000
 0.0  -1.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 5
 0.0   1.0   0.0  0.000
-1.0   1.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 6
 1.0  -1.0   0.0  0.000
 1.0   0.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 7
 0.0   1.0   0.0  0.000
 1.0   0.0   0.0  0.000
 0.0   0.0  -1.0  0.000

Operation: 8
 1.0  -1.0   0.0  0.000
 0.0  -1.0   0.0  0.000
 0.0   0.0  -1.0  0.000

Operation: 9
-1.0   0.0   0.0  0.000
-1.0   1.0   0.0  0.000
 0.0   0.0  -1.0  0.000

Operation: 10
 0.0  -1.0   0.0  0.000
-1.0   0.0   0.0  0.000
 0.0   0.0  -1.0  0.000

Operation: 11
-1.0   1.0   0.0  0.000
 0.0   1.0   0.0  0.000
 0.0   0.0  -1.0  0.000

Operation: 12
 1.0   0.0   0.0  0.000
 1.0  -1.0   0.0  0.000
 0.0   0.0  -1.0  0.000

Operation: 13
-1.0   0.0   0.0  0.000
 0.0  -1.0   0.0  0.000
 0.0   0.0  -1.0  0.000

Operation: 14
 0.0   1.0   0.0  0.000
-1.0   1.0   0.0  0.000
 0.0   0.0  -1.0  0.000

Operation: 15
 1.0  -1.0   0.0  0.000
 1.0   0.0   0.0  0.000
 0.0   0.0  -1.0  0.000

Operation: 16
 1.0   0.0   0.0  0.000
 0.0   1.0   0.0  0.000
 0.0   0.0  -1.0  0.000

Operation: 17
 0.0  -1.0   0.0  0.000
 1.0  -1.0   0.0  0.000
 0.0   0.0  -1.0  0.000

Operation: 18
-1.0   1.0   0.0  0.000
-1.0   0.0   0.0  0.000
 0.0   0.0  -1.0  0.000

Operation: 19
 0.0  -1.0   0.0  0.000
-1.0   0.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 20
-1.0   1.0   0.0  0.000
 0.0   1.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 21
 1.0   0.0   0.0  0.000
 1.0  -1.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 22
 0.0   1.0   0.0  0.000
 1.0   0.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 23
 1.0  -1.0   0.0  0.000
 0.0  -1.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 24
-1.0   0.0   0.0  0.000
-1.0   1.0   0.0  0.000
 0.0   0.0   1.0  0.000

============================================================

===== Number of possible shift vectors: 2 =====
===== List of shift vectors:
 0.0000   0.0000   0.0000
 0.0000   0.0000   0.5000

List of shifted cells:

Cell #1
  Shift vector:  0.0000   0.0000   0.5000
  Nonequivalent atoms :

 0.00000000   0.00000000  0.50000000
 Cd
Plz help to reproduce the results correctly.
With regards
Saurabh Samanta
Ph.D. student
NIT Raipur
India.
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