FullProf .pcr file Crib Sheet
Efrain E. Rodriguez, July 2, 2010
Title (lines 1-3)
Nsc:
COMM:
Will use original, single phase
format
W_PAT:
Followed by weight of each
pattern in refinement
Job parameter flags (line 4)
Job:
Radiation type
= 0
= 1
= -1
= 2
= 3
= -3
X-rays
Neutrons, CW
Neutrons, TOF
Pattern calc (X-rays)
Pattern calc (neutrons, CW)
Pattern calc (neutrons, TOF)
Npr:
Default profile shape
= 0
= 1
= 2
= 3
= 4
= 5
= 6
= 7
= 8
= 9
= 10
= 11
=12
=13
Gaussian
Cauchy (Lorentzian)
Modified 1 Lorentzian
Modified 2 Lorentizian
Tripled pseudo-Voigt
pseudo-Voigt
Pearson VII
Thompson-Cox-Hastings
Numerical profile
TOF conv. pseudo-Voigt
TOF, similar to 9
Split pseudo-Voigt
conv. Pseudo-Voigt
TOF Ikeda-Carpenter
Nph:
Number of phases
Nba:
Background type
= 0
= 1
= N >1
= -1
Refine with polynomial
Read from CODFIL.bac
Linear interpolation
Refine with
Debye+polynomial
Treated iteratively with
Fourier filtering
Read addition 6 additional
polynomial coeffs.
= -2
= -3
Nex:
Number of regions to
exclude
Nre:
Number of constrained
parameters
Cry:
Single crystal job
≠ 0
Only integrated intensity
given, no profile parameters
Refinement with single
crystal data or int. intensities
Montecarlo search for
starting configuration, no
least squares
Simulated annealing
optimization method
Nor:
Preferred orientation
function type
= 0
= 1
Function No. 1
Function No. 2
= 2
Dum:
Control of divergence
= 3
=1
If some phases are treated in
Profile Matching,
convergence criterion with
stand. dev. not applied
Program stopped for local
divergence: 2(icycle+1)>2(i-cycle)
Reflections near excluded
regions excluded from Bragg
R-factor
NPATT:
Followed by integer
corresponds to number of
patterns.
Number of user
defined scattering
factors
= 2
= 3
Iwg:
Refinement weighting
scheme
= 0
= 1
= 2
Standard least squares
Maximum likelihood
Unit weights
Ilo:
Lorentz and
polarization corrections
= 0
= 1
= -1
= 2
= 3
Standard Debye-Scherrer or
Bragg Brentano
Flat plate PSD geometry
Lorentz-polarization
correction not performed
Transmission geometry
Special polarization
correction
= 1
Uni:
Scattering variable unit
= 0
= 1
= 2
2 in degrees
TOF in sec
Energy in keV
Cor:
Intensity correction
= 0
= 1
= 2
No correction is applied
File with intensity corrections
File with empirical function
Opt:
Calculation
optimization
= 0
= 1
General procedures used
Optimizes calculations to
proceed faster
Aut:
Automatic mode for
refinement codes
numbering
= 0
= 1
Codewords treated as usual.
Codewords treated
automatically by program
Refinement output controls
(line 7)
Ias:
Reflections reordering
= 0
= 1
Reordering performed only
at first cycle
Reordering at each cycle
Res:
Resolution function
= 0
= 1—4
Not given
For CW data, profile is Voigt
function and different
functions available
= 2
Ste:
Number of data points
reduction factor
Ppl:
Types of calc output-I
=
=
=
=
No action
Line printer plot in .out file
Generates background file
Difference pattern included
in .bac file
=1,2..N
If Ste>1, number of data
points and therefore step
size reduced by factor Ste
Ipr:
Profile integrated
intensities
= 0
= 1
No action
Observed and calculated
profiles in .out file
Calculated profiles for each
phase in n.sub files
Like 2 but background added
to each profile
= 3
0
1
2
3
Wdt:
Cut off for peak profile
tails in FWHM units
= 7
= 8
= 10
= 11
= 12
GENERAL FORMAT for TWO
AXIS
D1A/D2B format prepared by
SUM, ADDET or MPDSUM
From D4 or D20L
DMC at Paul-Scherrer Inst.
X, Y, sigma fromat
Variable time XRD
GSAS
~4
~20-30
~4—5
for Gaussian
for Lorentzian
for TOF
Output .rpa/.sav file
muR:
= 5
Ioc:
Types of calc output-II
= 0
= 1
No action
List of observed and
calculated integrated
intensities in .out file
Reflection from 2nd
wavelength if different
= 2
= 6
Mat:
Correlation matrix
Rpa:
= 0
= 1
No action
Correlation matrix written in
.out file
Diagonal of LS matrix printed
before inversion at every
cycle
= 0
= 1
= 2
Pcr:
= 0
= 1
= 2
Update of .pcr after
refinement
.pcr re-written with updated
parameters
New input file generated
called .new
= 2
Prepares output file
CODFIL.rpa
Prepares file CODFIL.sav
Sym:
Output .sym file
= 0
= 1
Prepares CODFIL.sym
Hkl:
Output of reflection list
=0
= 1
No action
Code, h, k, l, mult, d_hkl, 2,
FWHM, I_obs, I_calc, I_obscalc
h, k, l, mult, sinq/l, 2,
FWHM, F2, s(F2)
Real and imaginary parts of
structure factors, h, k, l,
mult, F_real, F_imag, 2,
intensity
h, k, l, F2, (F2)
h, k, l, mult, F_calc, T_hkl,
d_hkl, Q_hkl
= 2
Ls1:
Types of calc output-III
= 0
= 1
No action
Reflection list before starting
cycles written in .out file
= 3
Ls2:
Types of calc output-IV
= 0
= 1
No action
Corrected data list written in
.out file
Plot of diffraction pattern
displayed on the screen at
each cycle
= 4
= 5
= 4
LS3:
Types of calc output-V
= 0
= 1
No action
Merged reflection list written
in .out file
Prf:
Output format of
Rietveld plot file
=
=
=
=
0
1
2
3
= 4
For WinPLOTR
For IGOR
For KaleidaGraph and
WinPLOTR
For Picsure, Xvgr
Ins:
Data file format
First 3 real values are
Ti, step, Tf
=
=
=
=
=
Free format, 7 comments ok
D1A/D2B, original Rietveld
D1B old format
ILL instruments D1B, D20
Brookhaven, pairs of lines
with 10 items
DBWS program
0
1
2
3
4
= -4
Cthm: Monochromator
polarization correction
Absorption correction
m = effective absorption
coeff.
R= radius or thickness of
sample
AsyLim:
Limit angle for
asymmetry correction
Rpolarz:
Polarization factor
Iabscor:
Absorption correction
for TOF data
= 1
= 2
= 3
Flat plate perp. to inc. beam
Cylindrical
Exponential, Abs = exp(-c2)
Refinement controls (line 9)
Fou:
Output of CODEFIL.fou
NCY:
=
=
=
=
=
No action
Cambridge format
SHELXS format
FOURIER format
GFOURIER
Number of refinement
cycles
Eps:
Control of convergence
precision
0
1
2
3
4
Sho:
= 0
= 1
Reduced output during
refinement
Forced termination when
shifts < EPS x e.s.d
R_at
shifts of atomic parameters:
coordinates, moments,
occupancies, Uiso’s
Suppress out from each
cycle, only last printed
Experimental set up controls
(line 8)
Lamda1:wavelength 1
Lamda2:wavelength 2
Ratio: I2/I1
If <0, parameters U,V,W for l2
read separately
Bkpos:Origin of polynomial
for background
Relaxation factor of
R_an
Relaxation factor for
shifts of anisotropic
displacement parameters
R_pr: Relaxation factor of
profile parameters,
asymmetry, overall
displacement, cell constants,
strains, size, propagation
vectors, user-supplied
parameters
R_gl: Relaxation factor of
Global parameters, zeroshift, background,
displacement and
transparency
Thmin: Starting scattering
variable value
(2/TOF/Energy)
Step: Step in scattering
variable
Thmax: Last value of scattering
variable
PSD:
Incident beam angle
Sent0: Maximum angle at
which primary beam
completely enlightens
sample
Number of refined parameters
Maxs: Number of refined
parameters (one
integer, one line)
Refinement controls II
(line 14, refinable)
Zero: Zero point for T
Sycos: Systematic shift with
cos dependence
Zerot: Zero shift for thermal
neutrons
= -2
Dtt1t: Coeff. #1 for d-spacing
calc
= -3
Dtt2t: Coeff. #2 for d-spacing
calculation
x-cross:
Position of the center
of the crossover region
Lambda:
Wavelength to be
refined
More: Flag to read microabsorption coefficients
≠ 0
Line 15 is read to define
microabsorption

Jason-Hodges formulation for
TOF data (line 16)
= 4
= 5
= 10
= 15
Width: Width of crossover
region
Background parameters
(line 17)
Nba
= 0,
= -1
= -3
= N>1
6 coefficient polynomial, 6
reals-6 codes
6 coefficient polynomial +
Debye, 6 reals-6 codes-6
reals-6 codes-6 reals-6 codes
12 coefficient, 6 reals-6
codes-6 reals-6codes
interpolation with N values
for 2, background, and
codes
Pr1, Pr2, Pr3:
Preferred orientation in
reciprocal space for all three
directions
Irf:
= 0
= 1
= 2
= 3
= 4
Refinement parameters for
each phase (line 19)
Nat:
Number of atoms in
asymmetric unit
Dis:
Number of distance
constraints
Mom:
Number of angle
constraints or number
of magnetic moment
constraints
Jbt:
= 0
= 1
= -1
= 2
Structure factor model
and refinement
method
Rietveld Method
Rietveld Method but purely
magnetic phases
Like 1 but with extra
parameters in spherical
coordinates
Profile matching mode with
constant scale factor
Method of reflection
generation
List of reflections for the
phase generated by space
group
h, k, l, mult read from .hkl file
h, k, l, mult, intensity read
from .hkl file
h,k,l, mult, F_real, F_imag
read from .hkl file
list of integrated intensities
given as observations
Isy:
Symmetry operators
reading control code
= 0
Operators automatically
generated from Space Group
Symmetry operators read
below (use for magnetism)
Basis functions of irreducible
representations of
propagation vector group
instead of symmetry
operators
= 1
Sysin:
Systematic 2 shift
with sin2 dependence
= 3
Like 2 but modulus instead of
intensity given in .hkl file
Profile matching with
constant relative intensities
Like 3 but modulus instead of
intensity given in .hkl file
Intensities of nuclear
reflections are calculated
from Rigid body groups
Intensities of magnetic
reflections calculated from
conical magnetic structures
in real space
Phase can contain nuclear
and magnetic contributions
Phase is treated as
commensurate modulated
crystal structure
= 2
Str:
Size-strain
reading control
= 0
Strain/size parameters
correspond to selected
models
Generalized formulation of
strain used
Generalized formulation of
size used
Options 1 and 2
simultaneously, size read
before strain
Generalized formulation of
size and strain parameters
= 1
= 2
= -1
= 3
Furth:Number of user
defined parameters
(only when Jbt=4)
ATZ:
Z:
Mw:
f:
t:
Quantitative phase
analysis coefficient
ATZ = ZMwf2/t
Formula units per cell
Molecular weight
Site multiplicity
Brindley coefficient for
microabsorption
Nvk:
Npr
Number of propagation
vectors
Specific profile function for
the phase
Scale: Scale factor
= 1 to 14 One of the 14 Laue classes as
represented by an integer
Shape 1:
MagMat:
Bov:
Atom: Atom name
Typ:
Atom type
X, Y, Z:
Coordinates
Biso: Isotropic B factor
Occ:
Occupancy
In/Fin:
Ordinal number of first and
last symmetry operator
applied to the atom (when
users supply own list of
reflections)
N_t:
Atom type
= 0
= 2
= 4
Isotropic atom
Anisotropic atom
Form-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 parameters
Overall isotropic B
factor
DepMat:
Number of atomic
displacement rotation
matrices (not really
magnetism)
Str1, Str2, Str3:
Strain parameters
Strain Model:
Ireps:
Number of irreducible
representations
U,V,W:
Half-width parameters
X:
Lorentzian isotropic
strain param.
More: If not 0, then line 19-1 read
Atomic parameters (line 25)
Number of magnetic rotation
matrices
Profile shape parameter
Y:
Lorentzian isotropic
size param.
GauSiz:
Isotropic size
parameter of Gaussian
character
LorSiz:
Anisotropic Lorentzian
contribution of particle
size
Size-Model:
Size model selector
N_Bas:
Number of atomic basis
functions
User-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)
Data range parameters
(last line)
2Th1/TOF1:
First value for x-axis
2Th2/TOF2:
Last value for x-axis
SYMM:
(For Isy = -1)
Magnetic refinement job type
(line 23)
Coordinates of the atom site
DSYM:
(For Isy = -1)
Nsym:
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.
Number of symmetry
operators
Cen:
=1
=2
Laue:
Non-centrosymmetric
Centrosymmetric
MSYM:
Occupancy of the site
(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 2pi
SYMM:
RX,RY,RZ:
Components along the
crystallographic axis of the
moments
RM, Rphi, Rthet:
(For Isy = -2)
Components given in
spherical coordinates
Coordinates of the atom site
IX,IY,IZ:
BASR:
Imaginary components along
the crystallographic axis of
the moments
(For Isy = -2)
The numbers corresponding
the real part of the basis
vectors for a particular site.
Im, Iphi, Ithet:
Imaginary components given
in spherical coordinates
BASI:
(For Isy = -2)
The numbers corresponding
the imaginary part of the
basis vectors for a particular
site
C1 to C9:
Coefficients of the basis
functions
MagPh:
Atomic parameters for
magnetic phase (line 23)
ATOM:
Identification name
Typ:
Atom type used for getting
actual scattering power of
the site
Mag:
Magnetic rotation matrix
identifier. Ordinal number of
the matrix applied to
moment of the atom site
Vek:
=0
<0
Propagation vector identifier.
Ordinal number of the vector
applied to moment of atom
site
atom contributes to all the
propagation vectors
atom contributes to two
vectors: Vek and (Vek +
NvK/2)
X,Y,Z:
Fractional atomic
coordinates
Biso:
Isotropic displacement
parameter
Occ:
Magnetic phase. Given in
units of 2pi