occupation domain of the decagonal quasicrystal
input data
(0) inpm
inpm=0 separatel file (standard input, flnm1 and flnm2)
=1 standard input only
(1) title
(2) a,c,eps1,eps2,isys,ieqs,ists,ixrst
eps1:
eps2:
isys: 1: icosahedral 2: icosahedral 3:decagonal 4:octagonal
-3: pentagonal (not inplemented)
1,2 is not inplemented in the program
ieqs: 0,1 equivalent position is generated (0) or not (1)
ists: 0 true site symmetry operators are used
1 fictitious site symmetry operators are used for all atoms
ixrst: 1 shift of the domain center given by x is neglected
(3) na, npod, ne, jsyv
na: number of atoms (*****na<=190******)
npod : number of predefined occupation domains (<=namax=190)
ne: number of element (1 for Al, 2 for Mg etc.) which is
used to paint occupation domains with specified
colors (see (12))
jsyv: 1: x, xe1, xe2, xe3, xi are transformed by isyv-th
symmetry operator
jsyv !=0,1 all the coordinates above are transformed by
jsyv-th symmetry operator (isyv=jsyv for all atoms)
******** if inpm=0 skip (4) ******
(4) flnm1
flnm1 : filename which gives the following items
******** if inpm=1 skip (01)-(07) ******
#############################################################################
(01) nsymo,icent,brv
nsymo: number of generators in symmetry operations
icent: give 1 for centrosymmetric
otherwise give 0
brv : 'p','i','f' 's' 'c' bravais lattice
s in icosahedral ==> face-centered superlattice
s in decagonal ==> Edagawa type superlattice
s translates x,ej,xi in the normal lattice into those
in superlattice
in decagonal case, s also translates sym. op in normal
lattice into those in superlattice
c P_2c for color symmetry
**************************************************************
when brv='s', give x,xe1,xe2,xe3,xi,ej in the fundamental cell.
they are transformed into those of the supercell in the program.
**************************************************************
(02) 'symmetry operator' header and
(03) symmetry operator in the I.T. format: x,y,z,t,u,v etc.
***** repeat (03) nsymo times
(04) n,ne0,itype,str
n : serial number for the guide to the eye
nej0 :number of edge vectors for predefined occupation domain (<=nemax=20)
itype : 1 domain with icosahedral, degagonal or octagonal symmetry
2 domain with other symmetry
-1 domain with icosahedral, degagonal or octagonal symmetry for test
-2 domain with other symmetry for test
str : string for comments
(05) ej : edge vectors of their internal components or principal axes
ej(1)-ej(6)
repeat (5) ne0 times
(06) nth, (mej(1),mej(2),,),... nth times
nth: number of tetrahedra
mej: a triplet of vector numbers specifying a tetrahedron
(for isys=1,2)
mej: a pair of vector numbers specifying a tetrahedron
(for isys=3,4,5)
(07) iaslct(1-(nsymo+icent*nsymo)) (80i1)
1:selected, 0:skipped **na times
******** repeat (04)-(07) npod times
###########################################################################
******** if inpm=0 skip (5) ******
(5) flnm2
flnm2 : filename which gives the following items
******** if inpm=1 skip (01)-(08) ******
############################################################################
(01) no,symb,ien,ish,nej,be,bi,ramin,ramax,p, s1, s2 (*)
no: atom number
symb: site symbol
ien: element number
ish: for polygon give 0 and e1,e2,e3 in (6)
nej: number of edge vectors (2 <= ne <= 11)
for ish=1,2,3,4,5 ne=3
be: isotropic temperature factor in external space
bi: isotropic temperature factor in internal space
ramin: minimum atom radius in internal space
ramax: minimum atom radius in internal space
p : occupation probability
s1 : partial occupation probability
s2 : partial occupation probability
***************notice***************
the empty domain is the inverse of the occupied domain
****** for colored atom give xi(6)=1 (normal color)
or -1 (inverse color)********
****** colored atom should be black (icol=0) or white (icol=10) ****
******** colored symmetry is only available for polygonal cases ******
isyd, isyv (isyv: if jsyv=1)
isyd: additional symmetry operator for predefined ej
isyv: symmetry operator for coordinate transformation
******** repeat (01) na times
(02) x(1)-x(6): coordinate of atom in 5D or 6D
(03) xe1(1)-xe1(6),u1 shift vector in ve and magnitude (6D coordinates)
(04) xe2(1)-xe2(6),u2 shift vector in ve and magnitude (6D coordinates)
(05) xe3(1)-xe3(6),u3 shift vector in ve and magnitude (6D coordinates)
*********** xe1-xe3 are not normalized **********
(06) xi(1)-xi(6),v shift vector in vi and magnitude (6D coordinates)
******** if ish > 0 or ish = -2 skip (07) (08) *****
(07) ej
ej: edge vectors of a polygon for occ. domain (6D coordinates)
repeat (07) ne times
***************notice****************
the internal components of consecutive ej are regarded as
the consecutive edge vectors of the polygon defining
the occupation domain
***************notice***************
the empty domain is the inverse of the occupied domain
*****************************************************************************
for isys=3 or 5 (decagonal and dodecagonal cases)
xe1,xe2,xe3,xi,ej are 6D or 7D expressions are used
while x is 5D expression
*****************************************************************************
(08) nth, (mej(1),mej(2),,),... nth times
nth: number of tetrahedra
mej: a triplet of vector numbers specifying a tetrahedron
(for isys=1,2)
mej: a pair of vector numbers specifying a tetrahedron
(for isys=3,4,5)
******** repeat (01)-(08) na times
############################################################################
(6) ldev ng amag
ldev 1: B/W 2: color printer
ng number of graph
amag magnification
(7) icolor : colors for ne elements ( ne <=50 )
(8) iorn: orientation 1: portrait 2: landscape
(9) jaslct (80i1)
if j-th column is 1 or 2, j-th occupation domain is drawn
1 : no side edge
2 : including side edge
(10) shftx shfty iodc inum ifill ifrm
shftx, shfty: translation before drawing occupation domain
of each atom
iodc:
1 use specified occpation domain center given in flnm1
0 use occupation domain center given in (5)
inum: occupaiton domain number mode
0 no number
1 numbering occupation domain number
2 numbering independent occupation domain number
-1 numbering occupation domain number and corner number
ifill 1 fill the occupation domain with a color specified by icolor
0 do not fill
ifrm 1 for overwrite the frame for ifill=1
***********if itrns=0 skip (11)************
(11) xodc: coordinates of occupation domain center
****** repeat (9-11) ng times******
File translated from
TEX
by
TTH,
version 3.02.
On 15 Mar 2005, 15:45.