[Wien] Space group P4(2)/nmc (137)
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Mar 26 15:29:07 CET 2015
Yes, this space group has 2 different "settings".
Wien2k needs the one with inversion symmetry (it has a (-x,-y,-z)
operation (in the general 16h position), while the "wrong" setting has a
(1/2-x,1/2-y,1/2-z) instead.
when you compare the positions, you also see what you have to change:
2a: 0,0,0 --> 1/4,3/4,1/4 (and you should specify only one Zr)
4d: 0,.5,.185 --> 1/4,1/4,1/4+.185
On 03/26/2015 02:51 PM, Ary Ferreira wrote:
> 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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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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