<div dir="ltr"><div><div>Please,<br><br></div>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:<br><br></div>[symbol] [id] [WP] [x] [y] [z]<br><div>Zr 1 2a 0.0000 0.0000 0.0000<br>Zr 2 2a 0.5000 0.5000 0.5000<div>O 1 4d 0.0000 0.5000 0.1850<br></div><div>O 2 4d 0.5000 0.0000 -0.1850<br></div><div>O 3 4d 0.0000 0.5000 0.6850<br></div><div>O 4 4d 0.5000 0.0000 0.3150<br></div><div><br clear="all"><div><div>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<a href="http://www.cryst.ehu.es/cryst/setstru.html"> (http://www.cryst.ehu.es/cryst/setstru.html</a>)? Below is how I' using the script:<br><br>************************************************<br>* *<br>********** Terminal struct maker **********<br>********** (C) 2012 by Morteza Jamal **********<br>* *<br>************************************************<br>TITLE :TZIRCONIA<br><br> This Program accepts a SPACE GROUP (symbol or number) or a<br> LATTICE TYPE (P, F, B, H, R, CXY, CXZ, CYZ ).<br> But, with LATTICE TYPE YOU HAVE TO put in all the atomic positions by hand.<br><br>Would you like to enter Spacegroup or Lattice (S/L)(def=S)? <br>SPACE GROUP: (type ENTER or give first LETTER for a list) <br>give SPACE GROUP as SYMBOL or NUMBER: 137<br> Info: space group is : 137 P P42/nmc -P4ac;-2a<br><br>Units of lattice parameters (Bohr/Angstrom) (b/A) (def=ANG):<br>Lattice PARAMETERS as a b c (3 numbers):3.64000 3.64000 5.27000<br>ANGLES BETWEEN lattice vectors, as alpha beta gamma (def=90.0 90.0 90.0):<br>NUMBER INEQUEVALENT ATOMS :2<br>ATOM 1 (ELEMENT): Zr<br>POSITION OF ATOM Zr as X,Y,Z (def=0 0 0) :0.0000 0.0000 0.0000<br>ATOM 2 (ELEMENT): O<br>POSITION OF ATOM O as X,Y,Z (def=0 0 0) :0.0000 0.5000 0.1850<br><br> Now, 'datastruct' file is ready.<br>We Run 'Tmaker' for making WIEN2k struct file.<br><br> P42/nmc <br> 6.87860583509865 6.87860583509865 9.95886064587085 <br> 90.0000000000000 90.0000000000000 90.0000000000000 <br> ATOM NAME:Zr <br> Zr/1 0.00000000 0.00000000 0.00000000<br> Zr/2 0.50000000 0.00000000 0.50000000<br> Zr/3 0.50000000 0.00000000 0.00000000<br> Zr/4 0.50000000 0.50000000 0.00000000<br> Zr/5 0.50000000 0.50000000 0.50000000<br> Zr/6 0.00000000 0.50000000 0.50000000<br> Zr/7 0.00000000 0.50000000 0.00000000<br> Zr/8 0.00000000 0.00000000 0.50000000<br> ATOM NAME:O <br> O/1 0.00000000 0.50000000 0.18500000<br> O/2 0.00000000 0.50000000 0.81500000<br> O/3 0.00000000 0.00000000 0.68500000<br> O/4 0.00000000 0.00000000 0.31500000<br> O/5 0.50000000 0.50000000 0.18500000<br> O/6 0.50000000 0.50000000 0.81500000<br> O/7 0.50000000 0.00000000 0.18500000<br> O/8 0.50000000 0.00000000 0.81500000<br> O/9 0.00000000 0.50000000 0.68500000<br> O/10 0.00000000 0.50000000 0.31500000<br> O/11 0.50000000 0.50000000 0.68500000<br> O/12 0.50000000 0.50000000 0.31500000<br> O/13 0.00000000 0.00000000 0.18500000<br> O/14 0.00000000 0.00000000 0.81500000<br> O/15 0.50000000 0.00000000 0.68500000<br> O/16 0.50000000 0.00000000 0.31500000<br> <br> 'init.struct' file is ready<br> <br>SETTING UP SPHERE RadII:<br>SPECIFY possible REDUCTION of SPHERE RADII in % (def=0)<br>0.1<br> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about<br> 1.d-5, 20)]<br> DSTMAX: 20.0000000000000 <br> iix,iiy,iiz 4 4 3 27.5144240000000 <br> 27.5144240000000 29.8765830000000 <br><br> ERROR !!!!!!!!!!!!!!!<br> RMT( 1)=2.00000 AND RMT( 2)=2.00000<br> SUMS TO 4.00000 GT NNN-DIST= 1.84239<br><br> ERROR !!!!!!!!!!!!!!!<br> RMT( 1)=2.00000 AND RMT( 1)=2.00000<br> SUMS TO 4.00000 GT NNN-DIST= 3.43930<br><br> ERROR !!!!!!!!!!!!!!!<br> RMT( 2)=2.00000 AND RMT( 2)=2.00000<br> SUMS TO 4.00000 GT NNN-DIST= 1.29465<br><br> ERROR !!!!!!!!!!!!!!!<br> RMT( 2)=2.00000 AND RMT( 1)=2.00000<br> SUMS TO 4.00000 GT NNN-DIST= 1.84239<br>NN ENDS<br>0.124u 0.004s 0:00.13 92.3% 0+0k 0+376io 0pf+0w<br>atom Z RMT-max RMT <br> 1 40.0 0.96 0.96 <br> 2 8.0 0.64 0.64 <br>file init.struct_setrmt generated <br>rerun setrmt ?(y,N) (def=N): <br><br>The file init.struct has been created<br> <br> for modifications of your input you can also edit file datastruct and run<br> Tmaker / setrmt init -r X individually<br><br></div><div>Thank you very much,<br><br></div><div>Ary Ferreira<br></div><div><br>-- <br><div class="gmail_signature"><div dir="ltr"><a href="http://lattes.cnpq.br/8221674673413336" target="_blank">http://lattes.cnpq.br/8221674673413336</a></div></div>
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