***************************************************************************** Additional information about the program and its use can be found via the internet-adress: http://www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html. or via E-mail: Rossmanith@mineralogie.uni-hamburg.de ***************************************************************************** INPUT DESCRIPTION **** U M W E G 9 8 **** E. Rossmanith University Hamburg 1. text Title line, maximum 72 characters 2. dname1 Name of the postscript-output-file, maximum 72 characters 3. a,b,c,alpha,beta,gamma (free format) Cell constants 4. Wavelength indicator: either in column 1 and 2: Cu or Mo or Ag, corresponding to the wavelength of the X-ray tube in use. or in column 1 and 2:'1 ', in the following columns: wavelength, cell constant, h k l and structure factor of the monochromator corresponding to the synchrotron radiation and monochromator (Si, Ge) in use. or alam1,dlam1,flam1,alam2,dlam2,flam2 (free format) the two wavelengths, the two corresponding deltalambda/lambda values and the two weights of the K-alpha1,2 lines of the tube in use. 5. diverp,divers,rkugel,radius,eta (free format) diverp: divergence of the x-ray beam in the diffraction plane of the primary reflection divers: divergence perpendicular to the diffraction plane of the primary reflection For synchrotron radiation the divergences are calculated in UMWEG98 according to Rossmanith (1993). J. Appl. Cryst. 26, 753-755. The smaller values of the two pairs - those input by the user and those calculated by the program - are taken for further calculations. rkugel: radius of the crystal-sphere or irradiated cross section of the large crystal [mue] radius: mosaic-block radius [mue] eta: mosaic-spread parameter (Rossmanith, E., Acta Cryst. (1992). A48, 596-610). 6. psia, psie, zsw1, nnn, drumin, zeimax (free format) psia - psie: range of psi in degrees CAD4 : -180 < psia < psie < 180 HUBER (HASYLAB): 0 < psia < psie < 360 zsw1 : number of steps per degree zsw1 < 0: no Renninger-scan calculation nnn : interference term interval-indicator significant only for perfect crystals (mosaic-spread eta=0) with structure factor of the primary reflection fc < 5 nnn > 0 : calculation with interference term nnn = 0 : calculation without interference term (Rossmanith, 1997, submitted for publication) drumin = 0.: no multiple diffraction events are given in the print- output and in the psi-lambda-diagram of the graphical output; all Umweganregung events are taken into account for the Renninger-scan-simulation. drumin > 0.: all Umweganregung events with intensities (cps) > drumin are given in the print-output and psi-lambda-diagram of the graphical output; all Umweganregung events with intensities > 0.01*drumin are taken into account for the scan-simulation zeimax = 0.: the maximum intensity given in the graphical output corresponds to the maximum intensity of the measurement and the maximum intensity calculated by UMWEG98, respectively zeimax > 0.: in this case zeimax (cps) is the maximum intensity given in the graphical output (zooming) 7. nr, na, nf (free format) If nr = 1 to 230: nr : spacegroup-number (Intern. Tables for Crystallography, Volume A) monoclinic : unique axis b, cell choice 1 orthorhombic: origin choice 2, if available (origin at centre) trigonal R : rhombohedral axes tetragonal : origin choice 2, if available (origin at centre) cubic : origin choice 2, if available (origin at centre) na : number of atoms in the asymmetric unit nf : number of atomic scattering factor tables If nr > 230: 7a. ic,ns (free format) ic = 1: centrosymmetric = 2: acentric ns : number of symmetry operators to be input (maximum 24) 7b. ns following lines (free format): matrix representation of the symmetry operators: tx sxx sxy sxz ty syx syy syz tz szx szy szz ti : translations sij: matrix elements 8. (atn(j), f'(j),f''(j), j = 1,...,nf) (Format: a4,2f10.4) Chemical symbols and dispersion correction of the nf different elements. One atom/ion per line. nf lines, each containing: Columns 1 - 4: atn: the symbol of the atom/ion as given in the International Tables for Crystallography, Vol. C, p. 500 - 502 example: Ni2+ Columns 5 - 24: optional (no input necessary for Cu-, Mo- and Ag- K-alpha-radiation) Columns 5 - 14: f' : real dispersion correction Columns 15 - 24: f'': imaginary dispersion correction 9. Atom parameters: for each of the na atoms two lines first line : fnr,afact,x,y,z (free format) fnr : number of the atomic scattering factor afact : multiplier = number of special positions/number of general positions x, y, z : position parameters second line : bt(1,..,6) (free format) bt(i) : 6 anisotropic temperature parameters 10. h,k,l,f,phi,psi1,psi2 (free format) h,k,l : indices of the primary reflection f : structure factor of the primary reflection phi : phase of the primary reflection (Only relevant for 'almost forbidden' reflections. In the case of allowed reflections, f=phi=0 has to be input. in this case the structure factor and phase of the primary reflection will be calculated by UMWEG98) psi1, psi2 : psi-region of the measured scan, to be used for the estimation of the measured integrated intensity of the primary reflection. if orientation matrix is known (CAD4-, 4-circle-HUBER-HASYLAB-geometry): 11. ub1 to ub9 (free format) 9 components of orientation matrix For other diffractometers, please contact the author for estimation of the psi-shift between psi=0 of the CAD4-diffractometer and psi=0 of the diffractometer in use. if the measured scan is available: 12. dname2: Name of the scan-file (maximum 72 characters) dname2 = name.ext ext == obs: psi(degrees), background corrected intensity integrated over theta (cps) one line for each psi-step (free format) ext /= obs: the intensities are given in the CAD4-(10 lines, i.e. the complete theta-scan-output for each psi-step) or HUBER-HASYLAB-output respectively. if the HUBER-HASYLAB-output is used: 13a. ihr,ikr,ilr (free format) Indices of the reference reflections, for each reflection one line: last line (or only line, if no reference reflections are given): 999 0 0 13b. ff1,ff2,ff3,tau1,tau2,tau3,bcm (free format); optional ff1, ff2, ff3 : three filter factors tau1, tau2, tau3 : three dead-times bcm : the beam count multiplier GETTING STARTED: umweg98