• 1- INTRODUCTION: HOW TO GET Fullprof
  • 2- DESCRIPTION OF INPUT FILES

  • 3- MATHEMATICAL INFORMATION
  • 4- ADDITIONAL NOTES
  • 5- SINGLE CRYSTAL AND INTEGRATED INTENSITY REFINEMENTS
  • 6- REFERENCES
  • 7- DIMENSIONS OF ARRAYS OF THE STANDARD VERSION


    Items in CODFIL.PCR file

    DETAILED DESCRIPTION OF INPUT FILE:
    CODFIL.PCR
    (comment lines)
    line 1 : Comment
    2: Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor
    2_1: Resolution file
    3: Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 Syo Prf Ins Rpa Sym Hkl Fou Sho Ana
    4: lambda1 lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz
    T.O.F.: Bkpos Wdt Iabscor
    5: NCY Eps R-at R-an R-pr R-gl Thmin Step Thmax PSD Sent0
    6: 2Theta/TOF Background
    7: Excluded regions (LowT HighT)
    8: Additional scattering factors
    8_1: Additional scattering factors (nam,Dfp,dfpp,itym)
    8_2: Additional scattering factors (A1,B1,A2,B2,A3,B3,A4,B4,C)
    9: Number of refined parameters
    10:Global Parameters
    10_1: Zero Code Sycos Code Sysin Code Lambda Code MORE
    10_1-1: P0 Cod_P0 Cp Cod_Cp Tau Cod_Tau
    10_1(bis): Zero Code Dtt1 Code Dtt2 Code 2sinThet
    10_2: Background coefficients/codes
    10_3: Background Tranf_coefficients/codes
    Additional background coefficients/codes
    10_4: Window for Fourier filtering
    11: Data for PHASE number: n ==> Current R_Bragg: Rb
    Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
    Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp
    <-- Space group symbol
    Time Reversal Operations on Crystal Space Group
    Nsym Cen Laue MagMat
    11-3-2: S11 S12 S13 T1 S21 S22 S23 T2 S31 S32 S33 T3
    M11 M12 M13 M21 M22 M23 M31 M32 M33 Ph

    11-4: Atom Typ X Y Z Biso Occ In Fin N_t /Codes
    Atom Typ p1 p2 p3 p4 p5 p6 p7 p8 p9 p10 p11 p12 p13 p14 p15 p16
    Atom Typ Mag Vek X Y Z Biso Occ Rx Ry Rz
    Ix Iy Iz beta11 beta22 beta33 MagPh

    Atom Typ Mag Vek X Y Z Biso Occ Mom beta Phase
    Phi & Theta of Cone-axis + unused params

    beta11 beta22 beta33 beta12 beta13 beta23 /Codes
    11-5-1: Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
    Sc1 Sc2 Sc3 Sc4 Sc5 Sc6
    U V W X Y GauSiz LorSiz Size-Model
    Ur Vr Wr Etar0 Xr
    Ext1 Ext2 Ext3 Ext4 Ext5 Ext6 Ext7
    a b c alpha beta gamma
    Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
    Additional Shape parameters
    Additional U,V,W parameters for Lambda2
    AsyP Shift1 Shift2 ModA ModS
    11-5-1bis: TIME OF FLIGHT INPUT
    Scale Extinct Bov Str1 Str2 Str3 Strain-Model
    Sig2 Sig1 Sig0 Xt Yt Z1 Z0 IsizeModel
    Gam2 Gam1 Gam0 LStr LSiz
    a b c alpha beta gamma
    Pref1 Pref2 alph0 beta0 alph1 beta1
    Absorption Correction Parameters
    AsyP Shift1 Shift2 ModA ModS
    11-10-2: 5 additional strain parameters
    11-11: Propagation vectors:
    11-12: Further parameters:
    11-13: Additional strain parameters:
    11-14: Generalized strain parameters:
    11-15: Soft distance constraints:
    11-16: Soft moment constraints:
    12-1: Hard limits for selected parameters:
    12-1: Nconfg Nsolu Num_Ref Nscalef
    13: Iscale Idif
    14: 2Th1 2Th2