PROF2 - DATA FOR PROFILE REFINEMENT PROGRAM DUA2:[C5.HEWAT]PROF2 (OR "REF")
         
  1. TITLE - This should include the date, data block numbers etc...

*(20A4)
  2. ID, EPS(0.3), CALC(=0 IF NONMAG), PH,PK,PL(0,0,0), LIM(-6000)

!    ID is the identificaion of the data - the same as for the first program
!    EPS forces refinement termination when all shifts are < EPS*ERRORS
!    CALC =1 for magnetic intensities according to Halpern & Johnson
!         =2 for average magnetic intensities for uniaxial spin symmetry
!         =3 for average magnetic intensities for cubic spin symmetry
!    PH,PK,PL Miller indices of surface normal of platey crystals.
!            Irrelevant if no preferred orientation correction is made.
!    LIM the limiting angle in 1/100ths 2theta for peak asymmetry correction.
!            +ve for Rietveld's correction; -ve for Howard's correction.
!
*(A4,4X,F8.2,5I8)
  3. CENTRE(=1 NONC,=2 CENTRIC), EQUIV(NO.), TYPE(NO.A TYPES), FORM(NO.FF'S)
                    ATOM(NO.A'S), ROT(NO.R VECTS), LAMBDA(WAVELENGTH)

!    CENTRE - a magnetic structure is only centro-symmetric if atoms related
!             by the centre have spins pointing in the same direction.    
!    EQUIV  - number of equivalent positions not related by a centre of symmetry
!             (and not including x,y,z itself).
!    TYPE   - the number of atom types (scattering lengths).
!    FORM   - the number of magnetic types (form factor tables).
!    ATOM   - the number of atom positions.
!    ROT    - the number of magnetic rotation vectors following each
!             equivalent position matrix ( =0 for non-magnetics ).
!    LAMBDA - the neutron wavelength in Angstroms.
!
*(6I8,F8.5)
  4. EQUIVALENT POSITIONS, each followed by magnetic rotations (if any)
                           Do not include the basic x,y,z position.

!    The equivalent position (-x+1/2, y+1/2, z ) is represented by the x-vector
!    and displacement, the y-vector etc. eg.  -1 0 0 .5 0 1 0 .5 0 0 1 0    
!    This is followed by the ROT magnetic rotation vectors. The first is x,y,z
!    ie. 1 0 0 0 1 0 0 0 1 , and is always needed if there are magnetic atoms.
!
*(12F6.2)
  5. SCATTERING LENGTHS - a total of TYPE values is needed ( units O=0.5805 ).

*(6F8.4)
  6. SINTH/LAMBDA & MAGNET FF'S (if magnetic) terminated by -100 for each atom.

!    These are absent if FORM=0. The scale is normally f=1 when sintheta/wave=0.
!    The order must be increasing sintheta/wave ( <20 values for each atom ).
!
*(2F8.4)
  7. NCYCLES, RELAX FACTORS - co-ords, DW fact, scale & occup f's (0.8,0.8,0.8)
             OUT(=1), PUNCH(=3), MATRIX(=1), CORREL(=1), COORD(=1)

!    NCYCLES - try 1 cycle until everything works, then refine scale, zero and
!              lattice constants before refining structure parameters.
!    RELAXC  - relaxation factor for co-ordinate shifts
!    RELAXB  - relaxation factor for Debye-Waller factor & preferred orientation
!    RELAXS  - relaxation factor for scale, occupation number, magnetic moment.
!    A parameter shift of RELAX*calculated shift is applied at each cycle.
!    0.8 is used by the program for the halfwidth, zeropoint and cell parameters
!    OUT     =1 for printed output of observed & calculated profiles ( else =0 )
!    PUNCH   =1 or 3 for PROFF.DAT output of seperated structure factors
!            =2 or 3 for PROFI.DAT output of profile intensities ( else =0 )
!    MATRIX  =1 for printed output of 100* correlation matrix elements (else =0)
!    CORREL  =1 for PROFC.DAT output of co-variance matrix ( else =0)
!    COORD   =1 for PROFD.DAT output of complete file of new parameters (else=0)
!
*(I8,3F8.2,5I8)
  8. SCALE FACTOR (YCALC=SCALE*YOBS), OVERALL TEMP FACTOR, ABSORBTION UR

!    Use a scale factor of 1 at first, with 0 overall temperature factor.
!    Note that a negative overall B can be used to correct for absorbtion.
!              else enter uR=ln[I(nosample)/I(sample)]
!              see A.W. Hewat, Acta Cryst. (1979) A35, 248.
!
*(3F8.4)
  9. 2 LINES FOR EACH ATOM
   A. LABEL, NTYPE(b No.), MTYP(FF No.), MROT, x, y, z, B, n, Kx, Ky, Kz
   B. Bij(DIR=-1) OR BETAij(DIR=+1)  (11), (22), (33), (12), (13), (23)

!                    Insert 2*ATOM lines
!  LABEL - Atom identification eg CA1
!  NTYPE - ordinal number of atom scattering length
!  MTYPE - ordinal number of magnetic scattering table
!  MROT  - ordinal number of magnetic rotation vector for all equivalences.
!  x,y,z - fractional atom co-ordinates
!  B     - isotropic atom temperature factor ( to be added to overall B )
!  n     - atom occupation number ( normally atom multiplicity of Int. Tables)
!  Kx,Ky,Kz - magnetic vector components ( zero for non-magnetic atoms)
!  Bij   - if DIR=-1, anisotropic B-factors 
!  BETAij- if DIR=+1, anisotropic Beta-factors eg. BETA12=B12xA*xA*/4 x cos c*
!          where A*, B*, C* ; a*, b*, c* are reciprocal lattice constants
!          the B-factor is then exp-[hxhBETA11 + ... + 2hxkBETA12 + ...]
!
*(A4,3I4,8F8.5/9F8.5)
 10. U,V,W,Z (For D1A, 1791.2 -4503.1 3998.3 -5.5  : NOTE V=-3.464U approximate)
              For D2B,  522.6 -1325.1 1770.3  0.0) - High Intensity  (V=-4.828U)
              For D2B,                           ) - High Resolution (V=-4.828U)
!        - The halfwidth of the line H and zero-point Z according to Cagliotti
!          HxH=Utan*tan + Vtan + W where tan=tan(theta)
!          Note the approximate relation V = -2Utan(theta monochromator) 
!
*(3F8.1,F8.4)
 11. DIR (=-1 if real cell constants follow, =+1 for reciprocal cell parameters)

!        - reciprocal cell parameters are calculated by the program such that
!        - 1/dd = Ahh + Bkk + Cll + Dkl + Ehl + Fhk for d-spacing d
!
*(I8)
 12. a, b, c, alpha, beta, gamma (if DIR=-1), A, B, C, D, E, F (if DIR=+1)

!        - cell dimensions in Angstroms, angles in degrees
!
*(3F8.5,3F8.4,6I4)
 13. PREFERRED ORIENTATION ( 0.), & ASYMMETRY ( 0.) PARAMETERS 

!        - normally preferred orientation is not needed for neutrons
!
*(2F8.4)
 14. SIZE (number of least square parameters to be varied = matrix size )

*(I8)
 15.  2 LINES OF CODEWORDS FOR EACH ATOM
   A. Cx, Cy, Cz, CB, Cn, CKx, CKy, CKz
   B. CB11, CB22, CB33, CB12, CB13, CB23

!  Codewords are of the form eg 931.0 or 870.5 for parameters 1x93 and 0.5x87
!  Then implicit relations between parameters can be implied 
!  eg 871.0 870.5 881.0 might be used for a special position ( x, x/2, z )
!
!  Cx,Cy,Cz    - codewords for atom co-ordinates
!  CB,Cn       - codewords for isotropic atom B-factors and occupation numbers
!  CKx,CKy,CKz - codewords for magnetic vector components
!  CB11,CB12 etc codewords for anisotropic Bij temperature factors
!
!  ***Note***    all codeword numbers up to SIZE must be used, but in any order
!
*(8F8.3/6F8.3)
 16. CSCALE, CT - CODEWORDS FOR SCALE AND OVERALL DW FACTOR

*(2F8.3)
 17. CU, CV, CW, CZ  - CODEWORDS FOR HALFWIDTH & ZEROPOINT

*(4F8.3)
 18. CA,CB,CC,CALPHA,CBETA,CGAMMA  - CODEWORDS FOR CELL CONSTANTS

*(6F8.3)
 19. CG, CP  - CODEWORDS FOR PREFERRED ORIENTATION & ASYMMETRY PARAMS

*(2F8.3)
 20. NLC, NLQ  - NO. OF LINEAR & QUADRATIC CONSTRAINT FUNCTIONS

*(2I8)
 21. 1 SET OF LINES FOR EACH LINEAR CONSTRAINT ( / means new line )
       a,i,j/ b,k,l/ c,m,n/ -100./ d    -- aX(i,j)+bX(k,l)+cX(m,n)=d
                                           where X(i,j) are general parameters

!    This defines the relation between the general parameters X(i,j)
!    with i=1,ATOM and j=1,14 there are 14 parameters for each atom ie:
!    x,y,z,B,n,Kx,Ky,Kz,B11,B22,B33,B12,B13,B23
!
*(F8.3,2I8)
 22. 1 SET OF LINES FOR EACH QUADRATIC CONSTRAINT
       2a,i,j,i,j/ b,K,L,k,l/ -100./d -- aX(i,j)**2+bX(K,L)*X(k,l)=d

!    The quadratic expression is first differentiated to give eg
!    2aX(i,j)DX(i,j) +bX(K,L)DX(k,l) + bX(k,l)DX(K,L)
!    then terms containing derivatives DX(i,j)=0 are removed 
!    ie. if X(i,j) is not to be refined then the derivative DX(i,j)=0
!    No mixed linear & quadratic relations are permitted
!
*(F8.3,4I8)