[Wien] Space group P4(2)/nmc (137)

[Ary Ferreira]

Please,

I'm trying to use the makestruct script to build the structure of
tetragonal zirconia. According to [Acta Cryst. (1962). 15, 1187], the space
group is P4(2)/nmc (137), the parameters are a = 3.64 Ang., c =5.27 Ang.,
and there are 6 atomic positions in the full cell:

[symbol] [id] [WP] [x] [y] [z]
Zr 1 2a 0.0000 0.0000 0.0000
Zr 2 2a 0.5000 0.5000 0.5000
O 1 4d 0.0000 0.5000 0.1850
O 2 4d 0.5000 0.0000 -0.1850
O 3 4d 0.0000 0.5000 0.6850
O 4 4d 0.5000 0.0000 0.3150

I could build these coordinates taking the Zr(1) and the O(1) and the
symmetry operations of the space group. The structure and atomic distances
are the same of the reported crystallographic data. However, when I try to
use the makestruct script entering with the space group and these two
coordinates, the structure created have a huge number of atoms. Is this
space group another case for which it is necessary to transform to another
one using SETSTRU (http://www.cryst.ehu.es/cryst/setstru.html
<http://www.cryst.ehu.es/cryst/setstru.html>)? Below is how I' using the
script:

************************************************
*                                              *
**********   Terminal struct maker    **********
********** (C) 2012 by Morteza Jamal  **********
*                                              *
************************************************
TITLE :TZIRCONIA

 This Program accepts a SPACE GROUP  (symbol or number)   or a
                        LATTICE TYPE (P, F, B, H, R, CXY, CXZ, CYZ ).
 But, with LATTICE TYPE YOU HAVE TO put in all the atomic positions by hand.

Would you like to enter  Spacegroup or Lattice (S/L)(def=S)?
SPACE GROUP: (type ENTER or give first LETTER for a list)
give SPACE GROUP as SYMBOL or NUMBER: 137
 Info:  space group is : 137 P P42/nmc -P4ac;-2a

Units of lattice parameters (Bohr/Angstrom) (b/A) (def=ANG):
Lattice PARAMETERS as a b c (3 numbers):3.64000 3.64000 5.27000
ANGLES BETWEEN lattice vectors, as alpha beta gamma (def=90.0 90.0 90.0):
NUMBER INEQUEVALENT ATOMS :2
ATOM  1 (ELEMENT): Zr
POSITION OF ATOM Zr as X,Y,Z (def=0 0 0) :0.0000 0.0000 0.0000
ATOM  2 (ELEMENT): O
POSITION OF ATOM O as X,Y,Z (def=0 0 0) :0.0000 0.5000 0.1850

 Now, 'datastruct' file is ready.
We Run 'Tmaker' for making WIEN2k struct file.

 P42/nmc
   6.87860583509865        6.87860583509865        9.95886064587085
   90.0000000000000        90.0000000000000        90.0000000000000
 ATOM NAME:Zr
 Zr/1        0.00000000  0.00000000  0.00000000
 Zr/2        0.50000000  0.00000000  0.50000000
 Zr/3        0.50000000  0.00000000  0.00000000
 Zr/4        0.50000000  0.50000000  0.00000000
 Zr/5        0.50000000  0.50000000  0.50000000
 Zr/6        0.00000000  0.50000000  0.50000000
 Zr/7        0.00000000  0.50000000  0.00000000
 Zr/8        0.00000000  0.00000000  0.50000000
 ATOM NAME:O
 O/1         0.00000000  0.50000000  0.18500000
 O/2         0.00000000  0.50000000  0.81500000
 O/3         0.00000000  0.00000000  0.68500000
 O/4         0.00000000  0.00000000  0.31500000
 O/5         0.50000000  0.50000000  0.18500000
 O/6         0.50000000  0.50000000  0.81500000
 O/7         0.50000000  0.00000000  0.18500000
 O/8         0.50000000  0.00000000  0.81500000
 O/9         0.00000000  0.50000000  0.68500000
 O/10        0.00000000  0.50000000  0.31500000
 O/11        0.50000000  0.50000000  0.68500000
 O/12        0.50000000  0.50000000  0.31500000
 O/13        0.00000000  0.00000000  0.18500000
 O/14        0.00000000  0.00000000  0.81500000
 O/15        0.50000000  0.00000000  0.68500000
 O/16        0.50000000  0.00000000  0.31500000

 'init.struct' file is ready

SETTING UP SPHERE RadII:
SPECIFY possible REDUCTION of SPHERE RADII in % (def=0)
0.1
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about
  1.d-5, 20)]
 DSTMAX:   20.0000000000000
 iix,iiy,iiz           4           4           3   27.5144240000000
   27.5144240000000        29.8765830000000

   ERROR !!!!!!!!!!!!!!!
 RMT(  1)=2.00000 AND RMT(  2)=2.00000
 SUMS TO 4.00000 GT NNN-DIST= 1.84239

   ERROR !!!!!!!!!!!!!!!
 RMT(  1)=2.00000 AND RMT(  1)=2.00000
 SUMS TO 4.00000 GT NNN-DIST= 3.43930

   ERROR !!!!!!!!!!!!!!!
 RMT(  2)=2.00000 AND RMT(  2)=2.00000
 SUMS TO 4.00000 GT NNN-DIST= 1.29465

   ERROR !!!!!!!!!!!!!!!
 RMT(  2)=2.00000 AND RMT(  1)=2.00000
 SUMS TO 4.00000 GT NNN-DIST= 1.84239
NN ENDS
0.124u 0.004s 0:00.13 92.3%    0+0k 0+376io 0pf+0w
atom  Z   RMT-max   RMT
 1  40.0  0.96   0.96
 2   8.0  0.64   0.64
file    init.struct_setrmt   generated
rerun setrmt ?(y,N) (def=N):

The file   init.struct   has been created

  for modifications of your input you can also edit file datastruct and run
  Tmaker / setrmt init -r X    individually

Thank you very much,

Ary Ferreira

-- 
http://lattes.cnpq.br/8221674673413336
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