C C THIS PROGRAM NEEDS AT LEAST 522 kB OF FREE MEMORY TO RUN. CHECK C THIS BY RUNNING THE DOS COMMAND CHKDSK. C ********************************************************************** C C C C -------------------------------------------------------------- C -------------------------------------------------------------- C -------------------------------------------------------------- C | TO EXECUTE THE PROGRAM, TYPE : | C | | C | DICVOL91 "DATA FILE NAME" "OUTPUT FILE NAME" | C -------------------------------------------------------------- C -------------------------------------------------------------- C -------------------------------------------------------------- C C C A FILE EXAMPLE.DAT IS SUPPLIED FOR TESTING THE PROGRAM. C C C ====================================================================== C ========================================================================== C C DDDDDDD IIII CCCCCC VV VV OOOOOO LL 999999 11 C DD DD II CC CC VV VV OO OO LL 99 99 1111 C DD DD II CC VV VV OO OO LL 99 99 111 11 C DD DD II CC VV VV OO OO LL 9999999 11 C DD DD II CC VV VV OO OO LL 99 11 C DD DD II CC CC VVVV OO OO LL LL 99 99 11 C DDDDDDD IIII CCCCCC VV OOOOOO LLLLLLLL 999999 1111 C C ========================================================================== C ====================================================================== C C DICVOL91-VERSION PC : 30/06/1992 C C (VERSION WITH SCREEN AND FILE OUTPUT - 19/03/93) C C TRIAL AND ERROR METHOD FOR THE AUTOMATIC INDEXING OF POWDER DIFFRACTION C PATTERNS - VARIATION OF PARAMETERS BY SUCCESSIVE DICHOTOMY. C THIS VERSION INCLUDES PARTITION OF VOLUME SPACE. C THE FOLLOWING CRYSTALLINE SYSTEMS CAN BE EXAMINED : C CUBIC, TETRAGONAL,HEXAGONAL, ORTHORHOMBIC, MONOCLINIC C AND TRICLINIC. C C PRECURSOR PROGRAMS : P1 AND P2 (REF. 1), DICVOL (REF. 2) C C DICVOL91 HAS BEEN WRITTEN BY D. LOUER AND A. BOULTIF (REFS. 3) C C FOR FURTHER INFORMATION CONTACT C D. LOUER C LABORATOIRE DE CRISTALLOCHIMIE C UNIVERSITE DE RENNES I C CAMPUS DE BEAULIEU C 35042 RENNES CEDEX -FRANCE- C TEL. (33) 99-28-62-48 C FAX (33) 99-38-34-87 C E-MAIL LOUER@CICB.FR C C --------------------------------------------------------------- C | G E N E R A L I N S T R U C T I O N S | C --------------------------------------------------------------- C C DICVOL PROPOSES SOLUTIONS; THE USER DISPOSES OF THEM. C THE AUTHORS DISCLAIM RESPONSABILITY FOR ALL USE OF THIS C PROGRAM, WHETHER GOOD, BAD OR INDIFFERENT. C C DATA CARDS C ---------- C C CARD 1 TITLE FORMAT(16A4) C C C CARD 2 N,ITYPE,JC,JT,JH,JO,JM,JTR FREE FORMAT C C N NUMBER OF LINES USED. C ITYPE SPACING DATA TYPE. C =1 THETA BRAGG IN DEGREES. C =2 2-THETA ANGLE IN DEGREES. C =3 D-SPACING IN ANGSTROMS. C =4 Q SPECIFIED IN Q-UNITS AS E+04/D**2. C JC =0 CUBIC SYSTEM IS NOT TESTED. C =1 CUBIC SYSTEM IS TESTED. C JT =0 TETRAGONAL SYSTEM IS NOT TESTED. C =1 TETRAGONAL SYSTEM IS TESTED. C JH =0 HEXAGONAL SYSTEM IS NOT TESTED. C =1 HEXAGONAL SYSTEM IS TESTED. C JO =0 ORTHORHOMBIC SYSTEM IS NOT TESTED. C =1 ORTHORHOMBIC SYSTEM IS TESTED. C JM =0 MONOCLINIC SYSTEM IS NOT TESTED. C =1 MONOCLINIC SYSTEM IS TESTED. C JTR =0 TRICLINIC SYSTEM IS NOT TESTED. C =1 TRICLINIC SYSTEM IS TESTED. C C C CARD 3 AMAX,BMAX,CMAX,VOLMIN,VOLMAX,BEMIN,BEMAX FREE FORMAT C C AMAX MAXIMUM VALUE OF UNIT CELL DIMENSION A IN ANGSTROMS. C (IF AMAX= 0.0 DEFAULT= 20. ANGSTROMS) C BMAX MAXIMUM VALUE OF UNIT CELL DIMENSION B IN ANGSTROMS. C (IF BMAX= 0.0 DEFAULT= 20. ANGSTROMS) C CMAX MAXIMUM VALUE OF UNIT CELL DIMENSION C IN ANGSTROMS. C (IF CMAX= 0.0 DEFAULT= 20. ANGSTROMS) C VOLMIN MINIMUM VOLUME FOR TRIAL UNIT CELLS IN ANGSTROMS**3. C VOLMAX MAXIMUM VOLUME FOR TRIAL UNIT CELLS IN ANGSTROMS**3. C (IF VOLMAX= 0.0 DEFAULT= 1500. ANGSTROMS**3) C BEMIN MINIMUM ANGLE FOR UNIT CELL IN DEGREES C (IF BEMIN= 0.0 DEFAULT= 90. DEGREES). C BEMAX MAXIMUM ANGLE FOR UNIT CELL IN DEGREES C (IF BEMAX= 0.0 DEFAULT= 125. DEGREES). C C C CARD 4 WAVE,POIMOL,DENS,DELDEN FREE FORMAT C C WAVE WAVELENGTH IN ANGSTROMS (DEFAULT=0.0 IF CU K ALPHA1). C POIMOL MOLECULAR WEIGHT OF ONE FORMULA UNIT IN A.M.U. C (DEFAULT =0.0 IF FORMULA WEIGHT NOT KNOWN). C DENS MEASURED DENSITY IN G.CM(-3) C (DEFAULT =0.0 IF DENSITY NOT KNOWN). C DELDEN ABSOLUTE ERROR IN MEASURED DENSITY. C C C CARD 5 EPS,FOM FREE FORMAT C C EPS =0.0 THE ABSOLUTE ERROR ON EACH OBSERVED LINE C IS TAKEN TO .03 DEG. 2THETA, WHATEVER THE C SPACING DATA TYPE (ITYPE IN CARD 2). C =1.0 THE ABSOLUTE ERROR ON EACH OBSERVED LINE IS C INPUT INDIVIDUALLY IN THE FOLLOWING CARDS, C TOGETHER WITH THE OBSERVED 'D(I)', ACCORDING C WITH THE SPACING DATA UNIT. C EPS NE 0.0 AND 1.0 C THE ABSOLUTE ERROR IS TAKEN AS A CONSTANT C (=EPS),IN DEG. 2THETA, WHATEVER THE SPACING C DATA TYPE (ITYPE IN CARD 2). C FOM LOWER FIGURE OF MERIT M(N) REQUIRED FOR PRINTED C SOLUTION(S) (DEFAULT=0.0 IF LOWER M(N)=5.0). C C C CARD 6 TO 6+N D(I),EPSIL(I) FREE FORMAT C C (ONE FOR EACH OBSERVED LINE, UP TO N) C D(I) VALUE DESCRIBING THE OBSERVED POSITION C OF THIS LINE ACCORDING TO 'ITYPE'. C EPSIL ABSOLUTE ERROR IN 'D(I)', ACCORDING TO 'ITYPE', C ONLY IF EPS=1.0 (CARD 5). C NOTE: C IF ITYPE=1,2,4 THE VALUES OF 'D(I)' AND 'EPSIL(I)' MUST C BE LISTED IN INCREASING ORDER. C IF ITYPE=3 THEY MUST BE IN DECREASING ORDER. C C REFERENCES: C 1.- LOUER, D. AND LOUER, M., METHODE D'ESSAIS ET ERREURS POUR C L'INDEXATION AUTOMATIQUE DES DIAGRAMMES DE POUDRE, C J. APPL. CRYST. 5, 271-275 (1972). C 2.- LOUER, D. AND VARGAS, R., INDEXATION AUTOMATIQUE DES C DIAGRAMMES DE POUDRE PAR DICHOTOMIES SUCCESSIVES, C J. APPL. CRYST. 15, 542-545, (1982). C 3.- BOULTIF, A. AND LOUER, D., INDEXING OF POWDER DIFFRACTION C PATTERNS FOR LOW SYMMETRY LATTICES BY THE SUCCESSIVE C DICHOTOMY METHOD, J. APPL. CRYST. 24, 987-993 (1991). C 4.- DE WOLFF, P.M., A SIMPLIFIED CRITERION FOR THE RELIABILITY C OF A POWDER PATTERN INDEXING, J. APPL. CRYST. 5, 108-113 (1968). C 5.- SMITH, G. S. AND SNYDER, R. L., F(N): A CRITERION FOR RATING C POWDER DIFFRACTION PATTERNS AND EVALUATING THE RELIABILITY C OF POWDER-PATTERN INDEXING, J. APPL. CRYST. 12, 60-65 (1979). C 6.- MIGHELL, A.D., HUBBARD, C.R. AND STALIK, J.K., NBS*AIDS80: C A FORTRAN PROGRAM FOR CRYSTALLOGRAPHIC DATA EVALUATION. C NAT. BUR. STAND. (U.S.) TECH. NOTE 1141 (1981). (NBS*AIDS83 C IS AN EXPANDED VERSION OF NBS*AIDS80). C 7.- LOUER, D., AUTOMATIC INDEXING: PROCEDURES AND APPLICATIONS, IN C 'ACCURACY IN POWDER DIFFRACTION II', NIST, SPEC. PUBL. No. 846, C GAITHERSBURG, MD, USA, pp. 92-104, 1992. C ***************************************************** C * * C * THE USE OF DICVOL91 (VERSION 1.0) * C * * C ***************************************************** C C USE AS INPUT DATA THE FIRST 20 LINES (ALTHOUGH THIS NUMBER C CAN BE DIFFERENT). AVOID SPURIOUS LINES OR TOO INACCURATE DATA. C ALL SYMMETRIES CAN BE EXAMINED IN ONE RUN. HOWEVER, IT IS C RECOMMENDED TO USE A TWO- OR THREE-STAGE PROCEDURE : C 1- SEARCH IN HIGH SYMMETRIES DOWN TO ORTHORHOMBIC. C CARD 2 : N,ITYPE,1,1,1,1,0,0 C 2- SEARCH IN MONOCLINIC SYMMETRY. C CARD 2 : N,ITYPE,0,0,0,0,1,0 C 3- IF NECESSARY, SEARCH IN TRICLINIC SYMMETRY. C CARD 2 : N,ITYPE,0,0,0,0,0,1 C C NOTE THAT FOR SOLUTIONS WITH TRICLINIC SYMMETRY THE USE OF A C REDUCTION CELL PROGRAM IS USUALLY USEFULL TO OBTAIN THE C CONVENTIONAL UNIT CELL (E.G. CDF-SRCH/JCPDS). C C NOTE - CASE OF TRIGONAL SYMMETRY WITH RHOMBOEDRAL LATTICE: C THE PATTERN IS INDEXED WITH AN HEXAGONAL LATTICE, HAVING C A UNIT CELL VOLUME THREE TIMES GREATER. OWING TO THE C STRATEGY BASED ON THE PATITION OF VOLUME SPACE (SHELLS OF C 400 A**3) YOU CAN MISS THE SOLUTION IF, BY ACCIDENT, A C SMALLER (PSEUDO) SOLUTION IS FOUND IN AN OTHER SYMMETRY. C IF YOU SUSPECT SUCH A CASE, RUN DICVOL91 WITH THE HEXAGONAL C CASE ONLY (JC=0, JT=0, JH=1, JO=0, JM=0, JTR=0). C C RECOMMENDATIONS C --------------- C 1- PLEASE SPEND TIME TO ENSURE THE QUALITY OF YOUR OBSERVED DATA. C WITH ACCURATE DATA THE SUCCESS RATE OF DICVOL91 IS VERY HIGH C (SEE REF. 3). C WITH BAD DATA THE CHANCE TO OBTAIN THE CORRECT SOLUTION IS VERY C SMALL AND THE CALCULATION CAN BE TIME-CONSUMMING. C C WITH MODERN X-RAY POWDER DIFFRACTOMETERS (THE USE OF MONOCHROMATIC C RADIATION IS STRONGLY RECOMMENDED) ABSOLUTE ERRORS ON PEAK C POSITIONS LOWER THAN 0.03 DEGREES 2-THETA CAN BE ROUTINELY OBTAINED. C FOR INDEXING PURPOSES, ERRORS SHOULD NOT EXCEED 0.03 DEG. 2-THETA C [IN EXCEPTIONAL CASES, A FEW LINES WITH GREATER ERROR CAN BE C INTRODUCED IN INPUT DATA. IN THIS CASE, USE THE PARAMETER EPS= 1. C (CARD 5), AND ENTER INDIVIDUAL ERRORS ON EACH LINE(CARD 6 TO 6+N)]. C C WITH HIGH RESOLUTION POWDER DIFFRACTION DATA (CONVENTIONAL OR, C PARTICULARLY, SYNCHROTRON X-RAY SOURCES) THE ABSOLUTE ERROR IS C USUALLY LESS THAN 0.02 (OR EVEN 0.01) DEG. 2-THETA; CONSEQUENTLY, C EPS=0.02 (OR EVEN EPS=0.01) IS THEN RECOMMENDED; THE CONVERGENCE C OF THE DICHOTOMY PROCEDURE WILL BE IMPROVED. HOWEVER, BE SURE THAT C THIS CONDITION IS TRUE FOR ALL THE LINES USED AS INPUT DATA. C C 2- IF DICVOL91 HAS FOUND A SOLUTION FROM THE FIRST 20 (OR N) LINES, C THIS SOLUTION MUST INDEXED THE COMPLETE POWDER DIFFRACTION C PATTERN FOR THIS PURPOSE, THE PROGRAM NBS*AIDS83 (REF. 6) CAN BE C USED. C C ---------- ------------------ ---------- C | |=========>| CUBIC |=========>| | C | | ------------------ | | C | | V | | C | | ---------- | | C | | | CUDHKL | | | C | | ---------- | A | C | | | F | C | | | F | C | | | I | C | | ------------------ | N | C | |=========>| TETRAGONAL |=========>| E | C | P | ------------------ | M | C | R | V | E | C | O | ---------- | N | C | G | | TEDHKL | | T | C | R | ---------- | | C | A | | | C | M | | D | C | M | | E | C | E | ------------------ | S | C | |=========>| HEXAGONAL |=========>| | C | | ------------------ | | C | P | V | P | C | R | ---------- | A | C | I | | TEDHKL | | R | C | N | ---------- | A | C | C | | M | C | I | | E | C | P | | T | C | A | ------------------ | R | C | L |=========>| ORTHORHOMBIC |=========>| E | C | | ------------------ | S | C | | V | | C | | ---------- | | C | | | ORDHKL | | | C | | ---------- | | C | | | | C | | | | C | | ------------------ | R | C | |=========>| MONOCLINIC |=========>| E | C | | ------------------ | S | C | | V | | C | | ---------- | | C | | | MODHKL | | | C | | ---------- | | C | | | | C | | | | C | | ------------------ | | C | |=========>| TRICLINIC |=========>| | C | | ------------------ ---------- C | | V V C | | ---------- ---------- C | | | TRIHKL | | PASAJE | C ---------- ---------- ----------