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FullProf .pcr file Crib SheetEfrain E. Rodriguez, July 2, 2010Title (lines 1-3)COMM:Will use original, single phase format NPATT:Followed by integer corresponds to number of patterns.W_PAT:Followed by weight of each pattern in refinementJob parameter flags (line 4)Job: Radiation type= 0 X-rays= 1Neutrons, CW= -1Neutrons, TOF= 2Pattern calc (X-rays)= 3Pattern calc (neutrons, CW)= -3Pattern calc (neutrons, TOF)Npr: Default profile shape= 0Gaussian= 1Cauchy (Lorentzian)= 2Modified 1 Lorentzian= 3Modified 2 Lorentizian= 4Tripled pseudo-Voigt= 5pseudo-Voigt= 6Pearson VII= 7Thompson-Cox-Hastings= 8Numerical profile= 9TOF conv. pseudo-Voigt= 10TOF, similar to 9= 11Split pseudo-Voigt=12conv. Pseudo-Voigt=13TOF Ikeda-CarpenterNph: Number of phasesNba: Background type= 0Refine with polynomial= 1Read from CODFIL.bac= N >1Linear interpolation= -1Refine with Debye+polynomial= -2Treated iteratively with Fourier filtering= -3Read addition 6 additional polynomial coeffs.Nex:Number of regions to excludeNsc:Number of user defined scattering factorsNor:Preferred orientation function type= 0Function No. 1= 1Function No. 2Dum:Control of divergence= 1If some phases are treated in Profile Matching, convergence criterion with stand. dev. not applied= 2Program stopped for local divergence: ?2(i-cycle+1)>?2(i-cycle)= 3Reflections near excluded regions excluded from Bragg R-factorIwg:Refinement weighting scheme= 0Standard least squares= 1Maximum likelihood= 2Unit weightsIlo:Lorentz and polarization corrections= 0Standard Debye-Scherrer or Bragg Brentano= 1Flat plate PSD geometry= -1Lorentz-polarization correction not performed= 2Transmission geometry= 3Special polarization correctionIas:Reflections reordering= 0Reordering performed only at first cycle= 1Reordering at each cycleRes:Resolution function = 0Not given= 1—4For CW data, profile is Voigt function and different functions availableSte:Number of data points reduction factor=1,2..NIf Ste>1, number of data points and therefore step size reduced by factor SteNre:Number of constrained parametersCry:Single crystal job≠ 0Only integrated intensity given, no profile parameters= 1Refinement with single crystal data or int. intensities= 2Montecarlo search for starting configuration, no least squares= 3Simulated annealing optimization methodUni:Scattering variable unit= 02? in degrees= 1TOF in ?sec= 2Energy in keVCor:Intensity correction= 0No correction is applied= 1File with intensity corrections= 2File with empirical functionOpt:Calculation optimization= 0General procedures used= 1Optimizes calculations to proceed fasterAut:Automatic mode for refinement codes numbering= 0Codewords treated as usual.= 1Codewords treated automatically by programRefinement output controls (line 7)Ipr: Profile integrated intensities= 0No action= 1Observed and calculated profiles in .out file= 2Calculated profiles for each phase in n.sub files= 3Like 2 but background added to each profilePpl:Types of calc output-I= 0No action= 1Line printer plot in .out file= 2Generates background file= 3Difference pattern included in .bac fileIoc:Types of calc output-II= 0No action= 1List of observed and calculated integrated intensities in .out file= 2Reflection from 2nd wavelength if differentMat:Correlation matrix= 0No action= 1Correlation matrix written in .out file= 2Diagonal of LS matrix printed before inversion at every cyclePcr:Update of .pcr after refinement= 0= 1.pcr re-written with updated parameters= 2New input file generated called .newLs1:Types of calc output-III= 0No action= 1Reflection list before starting cycles written in .out fileLs2:Types of calc output-IV= 0No action= 1Corrected data list written in .out file= 4Plot of diffraction pattern displayed on the screen at each cycleLS3:Types of calc output-V= 0No action= 1Merged reflection list written in .out filePrf:Output format of Rietveld plot file= 0= 1For WinPLOTR= 2For IGOR= 3For KaleidaGraph and WinPLOTR= 4For Picsure, XvgrIns:Data file formatFirst 3 real values are Ti, step, Tf= 0Free format, 7 comments ok= 1D1A/D2B, original Rietveld= 2D1B old format= 3ILL instruments D1B, D20= 4Brookhaven, pairs of lines with 10 items= -4DBWS program= 5GENERAL FORMAT for TWO AXIS= 6D1A/D2B format prepared by SUM, ADDET or MPDSUM= 7From D4 or D20L= 8DMC at Paul-Scherrer Inst.= 10X, Y, sigma fromat= 11Variable time XRD= 12 GSASRpa:Output .rpa/.sav file= 0= 1Prepares output file CODFIL.rpa= 2Prepares file CODFIL.savSym:Output .sym file= 0= 1Prepares CODFIL.symHkl:Output of reflection list= 0No action= 1Code, h, k, l, mult, d_hkl, 2?, FWHM, I_obs, I_calc, I_obs-calc= 2h, k, l, mult, sinq/l, 2?, FWHM, F2, s(F2)= 3Real and imaginary parts of structure factors, h, k, l, mult, F_real, F_imag, 2?, intensity= 4h, k, l, F2, ?(F2)= 5h, k, l, mult, F_calc, T_hkl, d_hkl, Q_hklFou:Output of CODEFIL.fou= 0No action= 1Cambridge format= 2SHELXS format= 3FOURIER format= 4GFOURIERSho:Reduced output during refinement= 0= 1Suppress out from each cycle, only last printedExperimental set up controls (line 8)Lamda1:wavelength ?1Lamda2:wavelength ?2Ratio:I2/I1If <0, parameters U,V,W for l2 read separatelyBkpos:Origin of polynomial for backgroundWdt:Cut off for peak profile tails in FWHM units~4 for Gaussian~20-30 for Lorentzian~4—5 for TOFCthm:Monochromator polarization correctionmuR:Absorption correctionm = effective absorption coeff.R= radius or thickness of sampleAsyLim:Limit angle for asymmetry correctionRpolarz:Polarization factorIabscor:Absorption correction for TOF data= 1Flat plate perp. to inc. beam= 2Cylindrical= 3Exponential, Abs = exp(-c?2)Refinement controls (line 9)NCY:Number of refinement cyclesEps:Control of convergence precisionForced termination when shifts < EPS x e.s.dR_atRelaxation factor of shifts of atomic parameters: coordinates, moments, occupancies, Uiso’sR_anRelaxation factor for shifts of anisotropic displacement parametersR_pr:Relaxation factor of profile parameters, asymmetry, overall displacement, cell constants, strains, size, propagation vectors, user-supplied parametersR_gl:Relaxation factor of Global parameters, zero-shift, background, displacement and transparencyThmin:Starting scattering variable value (2?/TOF/Energy)Step:Step in scattering variableThmax:Last value of scattering variablePSD:Incident beam angleSent0:Maximum angle at which primary beam completely enlightens sampleNumber of refined parametersMaxs:Number of refined parameters (one integer, one line)Refinement controls II(line 14, refinable)Zero:Zero point for TSycos:Systematic shift with cos? dependenceSysin:Systematic 2? shift with sin2? dependenceLambda:Wavelength to be refinedMore:Flag to read micro-absorption coefficients≠ 0Line 15 is read to define microabsorptionJason-Hodges formulation for TOF data (line 16)Zerot:Zero shift for thermal neutronsDtt1t:Coeff. #1 for d-spacing calcDtt2t:Coeff. #2 for d-spacing calculationx-cross:Position of the center of the crossover regionWidth:Width of crossover regionBackground parameters (line 17)Nba = 0,6 coefficient polynomial, 6 reals-6 codes= -16 coefficient polynomial + Debye, 6 reals-6 codes-6 reals-6 codes-6 reals-6 codes= -312 coefficient, 6 reals-6 codes-6 reals-6codes= N>1interpolation with N values for 2?, background, and codesRefinement parameters for each phase (line 19)Nat:Number of atoms in asymmetric unitDis:Number of distance constraintsMom:Number of angle constraints or number of magnetic moment constraintsJbt:Structure factor model and refinement method= 0Rietveld Method= 1Rietveld Method but purely magnetic phases= -1Like 1 but with extra parameters in spherical coordinates= 2Profile matching mode with constant scale factor= -2Like 2 but modulus instead of intensity given in .hkl file= 3Profile matching with constant relative intensities = -3Like 3 but modulus instead of intensity given in .hkl file= 4Intensities of nuclear reflections are calculated from Rigid body groups= 5Intensities of magnetic reflections calculated from conical magnetic structures in real space= 10Phase can contain nuclear and magnetic contributions= 15Phase is treated as commensurate modulated crystal structurePr1, Pr2, Pr3:Preferred orientation in reciprocal space for all three directionsIrf:Method of reflection generation= 0List of reflections for the phase generated by space group= 1h, k, l, mult read from .hkl file= 2h, k, l, mult, intensity read from .hkl file= 3h,k,l, mult, F_real, F_imag read from .hkl file= 4list of integrated intensities given as observationsIsy:Symmetry operators reading control code= 0Operators automatically generated from Space Group= 1Symmetry operators read below (use for magnetism)= 2Basis functions of irreducible representations of propagation vector group instead of symmetry operatorsStr:Size-strain reading control= 0Strain/size parameters correspond to selected models= 1Generalized formulation of strain used= 2Generalized formulation of size used= -1Options 1 and 2 simultaneously, size read before strain= 3Generalized formulation of size and strain parametersFurth:Number of user defined parameters (only when Jbt=4)ATZ:Quantitative phase analysis coefficientATZ = ZMwf2/tZ:Formula units per cellMw:Molecular weightf:Site multiplicityt:Brindley coefficient for microabsorptionNvk:Number of propagation vectorsNprSpecific profile function for the phaseMore:If not 0, then line 19-1 readAtomic parameters (line 25)Atom:Atom nameTyp:Atom typeX, Y, Z:CoordinatesBiso:Isotropic B factorOcc:OccupancyIn/Fin:Ordinal number of first and last symmetry operator applied to the atom (when users supply own list of reflections)N_t:Atom type= 0Isotropic atom= 2Anisotropic atom= 4Form-factor of atom is calculated Spc:Number of chemical species(For bond valence calcs.)betaij:6 numbers (i,j =1,2) for anisotropic factors (line 25b)Profile shape parametersScale:Scale factorShape 1:Profile shape parameterBov:Overall isotropic B factorStr1, Str2, Str3:Strain parametersStrain Model:U,V,W:Half-width parametersX:Lorentzian isotropic strain param.Y:Lorentzian isotropic size param.GauSiz:Isotropic size parameter of Gaussian characterLorSiz:Anisotropic Lorentzian contribution of particle sizeSize-Model:Size model selectorData range parameters (last line)2Th1/TOF1:First value for x-axis2Th2/TOF2:Last value for x-axisMagnetic refinement job type (line 23)Nsym:Number of symmetry operatorsCen:= 1Non-centrosymmetric=2CentrosymmetricLaue:= 1 to 14One of the 14 Laue classes as represented by an integerMagMat:Number of magnetic rotation matricesDepMat:Number of atomic displacement rotation matrices (not really magnetism)Ireps:Number of irreducible representationsN_Bas:Number of atomic basis functionsUser-defined symmetry operators or basis functions (line 24)Sij:Symmetries relating atomic positions (integers). There are 9 along with 3 real numbers (Ti)Mij:Matrix relating Fourier components of magnetic moment. They are 9 integers followed by the phase, Ph written as real numer.Dij:Matrix relating Fourier components of the displacement parameters They are 9 integers followed by the phase, Ph written as real numer. (not really for magnetism)SYMM:(For Isy = -1)Coordinates of the atom siteDSYM:(For Isy = -1)Fourier components of the displacement vector along x,y,z and given in symbols u,v,w. Real numerical value at end is the phase in units of 2pi.MSYM:(For Isy = -1)Fourier components of the magnetic vector along x,y,z and given in symbols u,v,w. Real numerical value at end is the phase in units of 2piSYMM:(For Isy = -2)Coordinates of the atom siteBASR:(For Isy = -2)The numbers corresponding the real part of the basis vectors for a particular site.BASI:(For Isy = -2)The numbers corresponding the imaginary part of the basis vectors for a particular siteAtomic parameters for magnetic phase (line 23)ATOM:Identification nameTyp:Atom type used for getting actual scattering power of the siteMag:Magnetic rotation matrix identifier. Ordinal number of the matrix applied to moment of the atom siteVek:Propagation vector identifier. Ordinal number of the vector applied to moment of atom site= 0atom contributes to all the propagation vectors< 0atom contributes to two vectors: Vek and (Vek + NvK/2)X,Y,Z:Fractional atomic coordinatesBiso:Isotropic displacement parameterOcc:Occupancy of the siteRX,RY,RZ:Components along the crystallographic axis of the momentsRM, Rphi, Rthet:Components given in spherical coordinatesIX,IY,IZ:Imaginary components along the crystallographic axis of the momentsIm, Iphi, Ithet:Imaginary components given in spherical coordinatesC1 to C9:Coefficients of the basis functionsMagPh:Magnetic phase. Given in units of 2pi ................
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