Here is an information for beginners interested in Structure
Determination from Powder Diffraction (SDPD) data.
STATISTICS on SOFTWARES and METHODS for SDPD
Program names given as defined in publications or obtained
as personnal communication. Numbers under brackets indicate
how many time software and methods were used in 150 successful
ab initio structure determination from powder diffraction data.
1- Indexation
[23] DICVOLn by DICVOL or DICVOL90 or DICVOL91 (Louer & Louer,
Louer & Vargas, Boultif & Louer).
[7] ED by electron diffraction.
[13] FZON (Visser)
[23] ITO (Visser)
[1] TAK by the indexing program of Takaki.
[61] TREORn by TREOR4 or TREOR90 (Werner)
[1] UNITCELL (Visser)(Garvey)
sum of Visser applications : [37]
2- Structure factor amplitude extraction (note that some Rietveld
programs are able to do that).
[13] ALLHKL (Pawley). Pawley method.
[28] ARITB (Le Bail). Le Bail method.
[1] CAILS (David, Ibberson & Matthewman). Pawley method.
[2] FIT DIFFRAC package from Socabim, Siemens. PEAK-FIT.
[16] FULLPROF (Rodriguez-Carvajal). Le Bail method.
[9] GSAS (Larson and Von Dreele). Le Bail method.
[1] HEIGHT Intensities obtained from peak heights.
[4] LBM Program name not specified. Le Bail Method.
[3] LMRH Locally modified Rietveld-Hewat. Le Bail method.
[1] LSQPROF (Jansen, Peschar & Schenk)
[3] MLE (Rudolf, Clearfield) Maximum Likelihood Estimation
[3] MPROF (Thomas & Bendall ; Fitch, Wright & Fender ; Murray
& Fitch ; Jouanneaux). Le Bail method.
[1] PAWHKL (Pawley). Pawley method.
[1] PAWSYN (Pawley)(Lehmann). Pawley method.
[13] PD Pattern Decomposition (PEAK-FIT)
[3] PLANI measured by using a planimeter.
[1] POWLS (Will, Parrish, Huang). WPF
[1] PROF (Sparks)
[3] PROFIT (Langford, Sonneveld & Visser). WPF
[1] PROFIT (scott). similar to Pawley method.
[3] WPPF (Toraya). similar to Pawley method.
Some words on methods:
[20] Pawley method: cell constraint, refinement of individual intensities.
[63] Le Bail method: iterations of the Rietveld decomposition formula, cell
constraint. Inevitably this method had vocation to be
introduced as an option in most Rietveld programs
(FULLPROF, GSAS, MPROF to date). (LBM)
[6] WPF : Whole pattern fitting without cell constraint
[10] Individual peak fit : PEAK-FIT
3- Method to Select those structure factors used for determination
[1] ANOM-CONTRAST Utilisation of anomalous contrast effects
[1] DOREES (Jansen, Peschar & Schenk)
[71] FULL-EQUI Full data, Equipartitioning
[43] PART Partial data set, too much Overlapping reflections excluded
according to a definite criterion associated (or not) to
FWHMs or non-ambiguously indexed reflections only.
[2] GROUP Full data, overlapping reflections grouped in several
groups
[1] SX Part of work from single crystal X-ray diffraction
4- Structure determination : programs and methods
[1] CERIUS for Model Building (MB)
[1] CSD Package for Crystal Structure Determination (Akselrud,
Grin, Zavalii, Pecharski, Fundamentski)
[1] GSAS (Larson and Von Dreele)
[1] MC Monte Carlo moves up to obtain optimum atom positions
[2] MICE (Bricogne, Gilmore) Maximum Entropy and Likelihood (MEL)
[6] MITHRIL (Gilmore)
[3] MNDO (Bredas, Themans, Fripiat, Andre, Chance)
[5] MolEN (Enraf-Nonius package)
[11] MULTAN (Main, Lessinger, Woolfson, Germain, Dclercq)
[1] MULTAN84 (Main)
[1] NORESULT In spite of |F| extraction, no result from DM or PATT
[1] PATSEE (Egert, Sheldrick) PATT+MD to locate a fragment of
known geometry
[2] P-RISCON (Masciocchi et al.)
[5] SDP Enraf Nonius Structure Determination Package
[19] SHELX-76 (Sheldrick)
[27] SHELXS-86 (Sheldrick)
[3] SHELXTL-PLUS (Sheldrick)
[2] SHP by Sharpened Patterson (Estermann and Gramlich)
[1] SIMPEL (Shenck, Hall)
[1] SIMPEL88 (Peschar)
[4] SIRPOW (Cascarano)
[3] SIR88 (Burla et al.)
[1] SIR (Burla et al.)
[3] TEXSAN Package
[1] UNICS by UNICS III (Sakurai & Kobayashi)
[3] XTAL3.0 (Hall, Stewart)
Methods
[71] (DM) Direct Methods
[7] (MB) Model Building - knowing a fragment
[2] (MEL) Maximum Entropy and Likelihood
[1] (MM) Molecular Modeling
[47] (PATT) Patterson
5- Completion of the structure: structure refinement and Fourier diff.
[1] Bus-Lev (Busing-levi IBM-704 program)
[3] CRYSTALS (Watkin, Carruthers and Betteridge)
[1] DIRDIF (Beurskens)
[3] DLS-76 Model building, distance least squares program
(Baerlocher & Hepp)
[1] GRILS (Matthewman, Thompson, Brown)
[18] GSAS (Larson and Von Dreele)
[2] LINUS (Busing, Martin, Levi) 1971 version of ORFLS
[3] MB Model Building
[2] MM Molecular Modeling
[5] MolEN (Enraf-Nonius package)
[1] PATSEE (Egert, Sheldrick) PATT+MD to locate a fragment of
known geometry
[5] SDP Enraf Nonius Structure Determination Package
[28] SHELX-76 (Sheldrick)
[1] SHELXL-93 (Sheldrick)
SHELXTL-PLUS Nicollet SHELX package
[1] TE Trial and Error
[1] TEXSAN Package
[1] UNICS by UNICS III (Sakurai & Kobayashi)
[1] WYRIET Structure analysis package for PC
[2] XTAL (Stewart & Hall)
[8] XRS-82 (Baerlocher & Hepp)
Generally the model obtained at step 4 is not complete and
a Rietveld fit is performed with the partial model, followed by
Fourier difference syntheses using another program. Several such
operations may be necessary. So one may found MolEN+FULLPROF for
instance at step 5. Sometimes however the structure is completed
at stage 4.
6- Rietveld program for final refinement
[23] ARITn (Le Bail) n = 1 or 4
[13] DBWn (Wiles, Young, Sakhtivel) n= 2.9, 3.2, 9006
[3] COX (Cox Rietveld program)
[5] EDINP (Pawley)
[16] FULLPROF (Rodriguez)
[29] GSAS (Larson and Von Dreele)
[2] LHPM1 (Hill, Howard)
[1] LM Locally Modified
[3] MALM-THOM (Malmros & Thomas)
[6] MPROF (Thomas & Bendall ; Fitch, Wright & Fender ;
Murray & Fitch)
[6] NO not by the Rietveld method
[1] PFLS (Toraya & Marumo)
[3] PREFIN (Immirzi)
[9] PROFIL (Cockcroft)
[1] REFINE (David, Ibberson & Matthewman)
[1] RIET-7 modified version of Hill and Howard code
[1] RIETAN (Izumi)
[1] SIMREF (maichle, Ihringer & Prandl)
[1] XND (Berar)
[11] XRS-82 (Baerlocher & Hepp)
Other sigles :
[5] ANALOGY by analogy with some model
[6] BH by hand, manually
[11] GUESSED guessed, more or less
[10] KNOWN previously known (cell for instance)
[1] YAO described elsewhere by Yao & Jinno
[>50] ? not given, or not given clearly, or the program has no
name or...
- Annual production
-------------------
The following histogram gives an idea about expansion
of the new discipline : number of structures determined
per year from powder diffraction data...
1992 1994
1 1
1 1
1 1
1 1
1 1 ------25
1 1 1
1 1 1
1 1 1
1 1 1
1 1 1 ------20
1 1 1
1 1 1
1 1 1
1 1 1
1 1 1 ------15
1 1 1
1 1 1 number of
1 1 1 1 1 1 structures
1 1 1 1 1 1 per year
1 1 1 1 1 1------10
1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1------ 5
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
-- -------------------------------------------- 0
6 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9
3 7 8 9 0 1 2 3 4 5 6 7 8 9 0 1 2 3 4 5
The full text is in iniref.txt, an ASCII file available by
ftp anonymous at
aviion.univ-lemans.fr
pub/fluorlab/
or sol.dmp.csiro.au
pub/xtallography/fluorlab/
Armel Le Bail - Laboratoire des Fluorures, CNRS-URA-449,
Universite du Maine, 72017 Le Mans Cedex, FRANCE -
armel@ONE.univ-lemans.fr