CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C C C C L A Z Y P U L V E R I X C C C C C C ( 1 JULY 1977 ) C C (version of 28.2.86 with new list of C C neutron scattering lengths) C C C C C C A PROGRAM TO CALCULATE THEORETICAL X-RAY AND NEUTRON C C DIFFRACTION POWDER PATTERNS C C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C C A U T H O R S C C C C KLAUS YVON, WOLFGANG JEITSCHKO AND ERWIN PARTHE C C C C ADDRESS C C LABORATOIRE DE CRISTALLOGRAPHIE AUX RAYONS-X C C UNIVERSITE DE GENEVE C C 24 QUAI ERNEST ANSERMET C C CH 1211 GENEVA 4 SWITZERLAND C C C C TELEPHONE (022) 21 93 55 C C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C C D E S C R I P T I O N OF THE PROGRAMME (FOR A SUPPLEMENTARY C C DESCRIPTION SEE J.APPL.CRYST. (1977), 10, P 73-74) C C C C LAZY PULVERIX CONSISTS OF TWO PROGRAMMES C C LAZY DECODES THE INPUT DATA AND PREPARES C C THE DATA FILE FOR PULVERIX ON UNIT ILU. C C PULVERIX READS THE INPUT FILE ON UNIT ILU AND C C CALCULATES THE POWDER PATTERN. C C THE PROGRAMMES USE TWO SCRATCH UNITS (ILU,ILV) C C C C THE LOGICAL UNIT NUMBERS, THE PROGRAM LIMITATIONS C C AND THE DEFAULT OPTIONS ARE MARKED IN THE C C BEGINNING OF THE SOURCE DECKS. C C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C C C A R D SUMMARY C C C C GENERAL REMARKS C C C C CALCULATIONS FOR SEVERAL STRUCTURES MAY BE DONE IN ONE RUN,C C THE ORDER IN WHICH THE DATA CARDS ARE GIVEN WITHIN A SET IS C C NOT IMPORTANT. WHEN READING THE DATA CARDS, THE PROGRAMME C C IDENTIFIES THE KIND OF DATA CARD BY LABELS IN COLUMNS 1-6 C C (E.G. TITLE, CONDIT, CELL, SPCGRP ETC.) C C ONE END CARD MUST TERMINATE EACH SET AND ONE FINISH CARD C C MUST FOLLOW THE LAST END CARD. C C C C THE FORMAT OF THE TITLE-, CELL-, LATICE-, SYMTRY-, SPCGRP-, C C ATOM-, END- AND FINISH- CARD IS COMPATIBLE WITH THE C C CORRESPONDING FORMAT OF THE X-RAY 76 PROGRAMME SYSTEM, C C EXCEPT SMALL DIFFERENCES IN CERTAIN PRESCRIPTIONS (SEE CELL- C C AND ATOM- CARD) C C THE MINIMUM OF INPUT CARDS MUST CONTAIN A TITLE-, CELL-, C C SPCGRP-, ATOM-, END- AND FINISH-CARD. C C THE SPCGRP-CARD MAY BE REPLACED BY LATICE AND SYMTRY CARDS C C AND VICE VERSA. C C C C C C ********************* C C * T I T L E CARD * TITLE C C ********************* C C C C FORMAT(A2,A3,1X,17A4) C C COLS C C 1- 5 TITLE PUNCH CARD LABEL *TITLE* C C 7-74 COMPND ANY ALPHANUMERIC INFORMATION (FOR INSTANCE THE C C NAME OF THE SUBSTANCE) C C C C ********************* C C * C O N D I T CARD * EXPERIMENTAL CONDITIONS C C ********************* C C C C FORMAT(3A2,4X,A4,F6.0,2F5.0,1X,A1,I2,A2,1X,A1) C C COLS C C 1- 6 CONDIT PUNCH CARD LABEL *CONDIT* C C 11-14 SYMWL SYMBOL FOR WAVELENGTH C C ADJUST TO THE LEFT OF THE FIELD. C C EXAMPLE C C CUA1 = COPPER K ALPHA1 RADIATION. C C THE LIST OF ALLOWED SYMBOLS IS GIVEN AT C C THE END OF THIS DESCRIPTION. C C WAVELENGTHS FOR WHICH NO SYMBOL EXIST C C MUST BE GIVEN EXPLICITLY IN COLS 15-20. C C IF LEFT BLANK CU K ALPHA RADIATION IS C C ASSUMED. C C NEUTRON DIFFRACTION C C LEAVE COLUMNS 11-14 BLANK AND GIVE C C VALUE OF WAVELENGTH IN COLUMNS 15-20. C C 15-20 WL WAVELENGTH IN ANGSTROM C C NEED NOT BE GIVEN IF SYMWL IS SPECIFIED C C 21-25 TL LOWER THETA -LIMIT OF CALCULATION C C 26-30 TH UPPER THETA -LIMIT OF CALCULATION C C IF LEFT BLANK TL=0 AND TH=89 DEGREES. C C FOR GUINIER CAMERAS TH IS 45 DEGREES C C 32 NORM TABULAR REPRESENTATION OF THE POWDER PATTERN. C C BLANK INTENSITIES NORMALIZED TO 1000 C C A INTENSITIES NOT NORMALIZED C C N NO TABULAR REPRESENTATION OF C C THE POWDER PATTERN C C 33-34 IMAGE GRAPHIC REPRESENTATION OF THE POWDER PATTERN. C C BLANK NO GRAPHIC OUTPUT C C INTEGER GRAPHIC OUTPUT OF INTENSITIES C C IN STEPS OF 1/(2*INTEGER) OF C C THETA C C 35-36 SYMLP EXPERIMENTAL TECHNIQUE C C BLANK DEBYE-SCHERRER OR POWDER- C C DIFFRACTOMETER C C NE NEUTRON DIFFRACTION C C GN GUINIER-DE WOLFF CAMERA C C GH GUINIER-HAEGG CAMERA C C THE FORMULAE FOR THE LORENTZ - C C POLARISATION FACTORS ARE GIVEN C C AT THE END OF THIS DESCRIPTION. C C 1 NO LP-FACTOR CORRECTION APPLIED C C 38 IANO CORRECTION FOR ANOMALOUS DISPERSION (X RAYS ONLY) C C BLANK CORRECTION IS MADE C C N NO CORRECTION IS MADE. C C C C N O T E S IT IS RECOMMENDED TO COMPUTE ALL STRUCTURES C C WITH NEUTRAL ATOMS. IF FORMFACTORS FOR IONIZED C C ATOMS ARE USED THE PROGRAMME WILL NOT MAKE C C DISPERSION CORRECTIONS. NO DISPERSION CORREC- C C TION WILL BE MADE FOR NEUTRON DIFFRACTION. C C C C IF NO CONDIT CARD IS GIVEN, COPPER RADIATION AND C C DEBYE-SCHERRER TECHNIQUE IS ASSUMED, CORRECTION C C FOR ANOMALOUS DISPERSION WILL BE MADE AND A C C COMPLETE POWDER PATTERN WILL BE CALCULATED. C C C C C C ********************* C C * C E L L CARD * LATTICE CONSTANTS C C ********************* C C C C FORMAT(3A2,7X,3F8.0,3F9.0) C C COLS C C 1- 4 CELL PUNCH CARD LABEL *CELL* C C 14-21 A LATTICE PARAMETERS IN ANGSTROM AND DEGREES C C 22-29 B CUBIC OMIT B,C,ALPHA,BETA,GAMMA C C 30-37 C HEXAGONAL OMIT B,ALPHA,BETA, C C AND SET GAMMA=120. C C RHOMBOHEDRAL SEE NOTE BELOW C C 38-46 ALPHA TETRAGONAL OMIT B,ALPHA,BETA,GAMMA C C 47-55 BETA ORTHORHOMBIC OMIT ALPHA,BETA,GAMMA C C 56-64 GAMMA MONOCLINIC OMIT ALPHA,GAMMA C C C C W A R N I N G THE PRESCRIPTIONS FOR OMITTING REDUNDANT C C PARAMETERS MAY NOT BE COMPATIBLE WITH THE X-RAY C C SYSTEM. C C N O T E RHOMBOHEDRAL SHOULD BE CALCULATED WITH HEXAGONAL C C AXES. IF RHOMBOHEDRAL AXES ARE DESIRED THE STRUC-C C TURE MUST BE DESCRIBED IN THE TRICLINIC SYSTEM. C C C C ********************* C C * L A T I C E CARD * SYMMETRY CENTER AND BRAVAIS LATTICE C C ********************* C C C C THIS CARD MAY BE REPLACED BY A SPCGRP CARD C C C C FORMAT(3A2,2X,A1,2X,A1) C C COLS C C 1- 6 LATICE PUNCH CARD LABEL *LATICE* C C 9 ISYMCE CENTER OF SYMMETRY AT ORIGIN C C C YES (CENTRIC) C C A NO (ACENTRIC) C C C C 12 SYMBR BRAVAIS LATTICE INDICATOR C C P PRIMITIVE C C I BODY CENTERED C C R RHOMBOHEDRAL C C F FACE CENTERED C C A A CENTERED C C B B CENTERED C C C C CENTERED C C BLANK PRIMITIVE C C C C N O T E S TRIGONAL CASE C C P SPACE GROUPS GIVE HEXAGONAL LATTICE C C CONSTANTS AND SET SYMBR=P C C R SPACE GROUPS (1) HEXAGONAL CELL C C SET SYMBR=R. THE PRO- C C GRAMME ASSUMES THE STAN- C C DARD (OBVERSE) SETTING. C C (2) RHOMBOHEDRAL CELL C C SET SYMBR=P AND GIVE A,B C C C AND ANGLES EXPLICITLY C C ON CELL CARD. C C (TRICLINIC DESCRIPTION) C C C C IF NO LATICE CARD IS GIVEN, A NON CENTROSYMMETRIC C C STRUCTURE AND A PRIMITIVE LATTICE IS ASSUMED. C C C C ********************* C C * S Y M T R Y CARD * EQUIVALENT POINT POSITIONS C C ********************* C C C C THESE CARDS MAY BE REPLACED BY A SPCGRP CARD C C C C FORMAT(3A2,45A1) C C COLS C C 1- 6 SYMTRY PUNCH CARD LABEL *SYMTRY* C C 7-51 IPOS EQUIVALENT POSITION CODED IN VERBATIM FORM. C C INCLUDE ONE CARD FOR EACH POSITION. C C C C RULES FOR CODING C C COORDINATES ARE SEPARATED BY COMMAS, C C FRACTIONS ARE WRITTEN AS TWO INTEGERS C C SEPARATED BY A SLASH. C C BLANK SPACES ARE IGNORED. C C C C EXAMPLE SPACE GROUP P 21/C C C SYMTRY X, Y, Z C C SYMTRY X,1/2-Y,1/2+Z C C C C N O T E S IF ISYMCE=C THEN ONLY ONE OF ANY TWO C C CENTROSYMMETRIC POSITIONS NEED TO BE C C GIVEN. IF SYMBR= I,R,F,A,B OR C, ONLY C C ONE OF THE POSITIONS RELATED BY CEN- C C TERING NEEDS TO BE GIVEN C C C C IF NO SYMTRY CARD IS GIVEN, X,Y,Z IS C C AUTOMATICALLY ASSUMED, HOWEVER IF C C SYMTRY CARDS ARE GIVEN THEN THE C C X,Y,Z POSITION MUST BE INCLUDED. C C C C C C ********************* C C * S P C G R P CARD * SPACE GROUP C C ********************* C C C C FORMAT(3A2,35A1) C C THIS CARD MAY REPLACE LATICE AND SYMTRY C C CARDS. C C COLS C C 1- 6 SPCGRP PUNCH CARD LABEL *SPCGRP* C C 8-17 IPOS HERMANN MAUGUIN SYMBOL FOR THE SPACE GROUP. C C ADJUST TO THE LEFT OF THE FIELD C C C C RULES FOR CODING C C C C SYMMETRY OPERATORS ARE SEPARATED BY A C C SLASH OR BY A BLANK. C C THE BAR OPERATION IS CODED AS MINUS *-* C C SCREW AXES ARE GIVEN BY TWO INTEGERS C C THAT ARE NOT SEPARATED BY A BLANK. C C EXAMPLES C C P B C N, P 21/C, P -3 C C C C THE LIST OF ALLOWED SYMBOLS IS GIVEN AT C C THE END OF THIS DESCRIPTION. C C W A R N I N G FOR ALL OTHER SYMBOLS THE PROGRAMME C C MAY GENERATE WRONG EQUIPOINTS WITHOUT C C ERROR MESSAGES. C C FOR NON STANDARD SPACE GROUP SETTINGS C C SYMTRY- AND LATICE- CARDS MUST BE USED. C C N O T E S C C FOR CENTROSYMMETRIC GROUPS, THE PROGRAMME ASSUMES THE SETTING C C HAVING THE CENTRE AT THE ORIGIN. C C FOR R-SPACE GROUPS THE HEXAGONAL SETTING IS ASSUMED. C C R-SPACE GROUPS WITH RHOMBOHEDRAL AXES MUST BE SIMULATED USING C C LATICE- AND SYMTRY-CARDS CORRESPONDING TO A TRICLINIC C C DESCRIPTION. C C C C ********************* C C * A T O M CARD * ATOM IDENTIFIER AND COORDINATES C C ********************* C C USE ONE ATOM CARD FOR EACH ATOM IN C C THE ASYMMETRIC UNIT. C C FORMAT(3A2,1X,A4,A2,3F8.0,F6.0,F5.0) C C COLS C C 1- 4 ATOM PUNCH CARD LABEL *ATOM* C C 8-11 ELEMT SYMBOL OF ELEMENT AND IONISATION STATE C C ADJUST TO THE LEFT OF THE FIELD. C C EXAMPLES C C CA SYMBOL FOR CALCIUM(NEUTRAL) C C CA2+ SYMBOL FOR CALCIUM(IONIZED) C C ONLY SYMBOLS LISTED IN THE TABLE FOR C C ATOM IDENTIFICATION AT THE END OF C C THIS DESCRIPTION CAN BE GIVEN. C C 12-13 IDE SEQUENCE NUMBER OR ATOM LABEL. (MAY BE LEFT BLANK) C C IT IS CONVENIENT TO NUMBER OR LABEL C C ATOMS OF THE SAME TYPE. C C C C 14-21 X X COORDINATE C C 22-29 Y Y COORDINATE C C 30-37 Z Z COORDINATE C C ONLY COORDINATES BETWEEN -1.AND+1. ARE C C ALLOWED C C FRACTIONS MAY BE GIVEN AS INTEGERS C C SEPARATED BY A SLASH C C EXAMPLE C C ATOM H 1/3 2/3 0.512 C C IS EQUIVALENT TO C C ATOM H .33333 .666667 0.512 C C 38-43 BTEMP DEBYE-WALLER FACTOR C C IF LEFT BLANK NO TEMPERATURE FACTOR CORRECTION C C WILL BE MADE. C C 44-48 FOCCU OCCUPATION FACTOR C C THIS FACTOR IS USUALLY 1 (=FULL OCCUPANCY OF THE C C SITE) BUT IT MAY BE SMALLER IN DISORDERED STRUC- C C TURES.IF LEFT BLANK FULL OCCUPANCY WILL BE ASSUMEDC C C C W A R N I N G THE ATOM IDENTIFICATION (COLS 8 - 13) OF THE C C X-RAY SYSTEM MAY NOT BE COMPATIBLE WITH THE C C PRESENT PRESCRIPTIONS. C C C C C C ********************* C C * E N D CARD * TERMINATES EACH SET OF DATA CARDS C C ********************* C C COLS C C 1- 3 END PUNCH CARD LABEL *END* C C C C C C C C ********************* C C * F I N I S H CARD * TERMINATES THE RUN C C ********************* C C COLS C C 1- 6 FINISH PUNCH CARD LABEL *FINISH* C C C C N O T E THIS CARD MUST COME AFTER THE LAST END CARD. C C IT INITIATES EXECUTION OF THE PROGRAMME. C C C C C C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C C L I S T OF ALLOWED S Y M B O L S C C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C C W A V E L E N G T H S (VARIABLE *SYMWL* ON CONDIT CARD) C C C C THE LINES CONTAIN THE SYMBOLS FOR K ALPHA1, K ALPHA2 AND C C THE WEIGHTED AVERAGE OF THE K ALPHA RADIATION FOR CHROMIUM, IRON, C C COPPER, MOLYBDENUM AND SILVER. C C THE WAVELENGTHS IN ANGSTROM ARE GIVEN IN PARENTHESES C C C C CRA1 (2.28970) CRA2 (2.29361) CR (2.2909) C C FEA1 (1.93604) FEA2 (1.93998) FE (1.9373) C C CUA1 (1.54056) CUA2 (1.54439) CU (1.5418) C C MOA1 (0.70930) MOA2 (0.71359) MO (0.7107) C C AGA1 (0.55941) AGA2 (0.56380) AG (0.5608) C C C C A T O M IDENTIFICATION (VARIABLE *ELEMT* ON ATOM CARD) C C C C DO N O T INCLUDE THE ASTERISK PRECEEDING AN ATOM SYMBOL. C C THIS ASTERISK INDICATES ATOM IDENTIFIERS THAT ARE ALLOWED FOR C C BOTH X-RAY AND NEUTRON DIFFRACTION. ALL OTHER SYMBOLS ARE C C ALLOWED FOR X-RAY DIFFRACTION ONLY. C C ATOM SYMBOLS FOLLOWED BY A POINT HAVE A SPECIAL MEANING (SEE C C BELOW) C C C C IN CASE OF X RAY DIFFRACTION USE NEUTRAL ATOMS UNLESS YOU C C KNOW EXACTLY WHAT YOU WANT TO CALCULATE. C C C C *AC *C *DY *HE LU3+ NP4+ *PU SI. TM3+ C C AC3+ C. DY3+ *HF *MG NP6+ PU3+ SI4+ *U C C *AG *CA HF4+ MG2+ PU4+ SM U3+ C C AG1+ CA2+ *ER *HG *MN *O PU6+ SM3+ U4+ C C AG2+ *CD ER3+ HG1+ MN2+ O1- *SN U6+ C C *AL CD2+ *EU HG2+ MN3+ O2-. RA SN2+ C C AL3+ *CE EU2+ *HO MN4+ *OS RA2+ SN4+ *V C C AM CE3+ EU3+ HO3+ *MO OS4+ *RB *SR V2+ C C *AR CE4+ MO3+ RB1+ SR2+ V3+ C C *AS CF *F I MO5+ *P *RE V5+ C C AT *CL F1- I1- MO6+ PA *RH *TA C C *AU CL1- *FE *IN *PB RH3+ TA5+ *W C C AU1+ CM FE2+ IN3+ *N PB2+ RH4+ *TB W6+ C C AU3+ *CO FE3+ *IR *NA PB4+ RN TB3+ C C CO2+ FR IR3+ NA1+ *PD *RU *TC *XE C C *B CO3+ IR4+ *NB PD2+ RU3+ *TE C C *BA *CR *GA NB3+ PD4+ RU4+ *TH *Y C C BA2+ CR2+ GA3+ *K NB5+ PM TH4+ Y3+ C C *BE CR3+ *GD K1+ *ND PM3+ *S *TI *YB C C BE2+ *CS GD3+ KR ND3+ PO *SB TI2+ YB2+ C C *BI CS1+ *GE *NE *PR SB3+ TI3+ YB3+ C C BI3+ *CU GE4+ *LA *NI PR3+ SB5+ TI4+ C C BI5+ CU1+ LA3+ NI2+ PR4+ *SC *TL *ZN C C BK CU2+ *H *LI NI3+ *PT SC3+ TL1+ *ZN2+ C C *BR H. LI1+ *NP PT2+ *SE TL3+ *ZR C C BR1- D. H1- *LU NP3+ PT4+ *SI *TM ZR4+ C C C C SYMBOLS WITH SPECIAL MEANING C C C C H. HYDROGEN HF SCATTERING FACTOR C C C. CARBON HF SCATTERING FACTOR C C SI. SILICON HF SCATTERING FACTOR C C D. DEUTERIUM (FOR NEUTRON DIFFRACTION O N L Y) C C O2-. TAKEN FROM ACTA CRYST. VOL.19, P.486(1965). C C C C C C S P A C E G R O U P SYMBOLS (VARIABLE *IPOS* ON SPCGRP- CARD) C C C C C C DO N O T INCLUDE THE STAR PRECEEDING SOME OF THE SYMBOLS. C C THE STAR INDICATES CENTROSYMMETRIC SPACE GROUPS WHICH HAVE C C BEEN DESCRIBED WITH SEVERAL SETTINGS. THE PROGRAMME GENERATES C C ONLY THE SETTING WITH THE CENTRE OF SYMMETRY AT THE ORIGIN OF C C THE UNIT CELL. C C C C C C W A R N I N G A SYMBOL THAT DOES NOT FIGURE IN THIS LIST C C MAY YIELD WRONG EQUIPOINTS. C C C C TRICLINIC C C P 1 P -1 C C C C C C MONOCLINIC C C C C P 2 P 21 C 2 P M P C C C C M C C P 2/M P 21/M C 2/M C C P 2/C P 21/C C 2/C C C C C THE POINT POSITIONS GENERATED FROM THESE SYMBOLS CORRESPOND TO C C THE MONOCLINIC SETTING WITH B AS UNIQUE AXIS (ALPHA=GAMMA=90.) C C C C ORTHORHOMBIC C C C C P 2 2 2 P 2 2 21 P 21 21 2 P 21 21 21 C 2 2 21 C C C 2 2 2 F 2 2 2 I 2 2 2 I 21 21 21 P M M 2 C C P M C 21 P C C 2 P M A 2 P C A 21 P N C 2 C C P M N 21 P B A 2 P N A 21 P N N 2 C M M 2 C C C M C 21 C C C 2 A M M 2 A B M 2 A M A 2 C C A B A 2 F M M 2 F D D 2 I M M 2 I B A 2 C C I M A 2 P M M M *P N N N P C C M *P B A N C C P M M A P N N A P M N A P C C A P B A M C C P C C N P B C M P N N M *P M M N P B C N C C P B C A P N M A C M C M C M C A C M M M C C C C C M C M M A *C C C A F M M M *F D D D C C I M M M I B A M I B C A I M M A C C C C C C TETRAGONAL C C C C P 4 P 41 P 42 P 43 I 4 C C I 41 P -4 I -4 P 4/M P 42/M C C *P 4/N *P 42/N I 4/M *I 41/A P 4 2 2 C C P 4 21 2 P 41 2 2 P 41 21 2 P 42 2 2 P 42 21 2 C C P 43 2 2 P 43 21 2 I 4 2 2 I 41 2 2 P 4 M M C C P 4 B M P 42 C M P 42 N M P 4 C C P 4 N C C C P 42 M C P 42 B C I 4 M M I 4 C M I 41 M D C C I 41 C D P -4 2 M P -4 2 C P -4 21 M P -4 21 C C C I -4 M 2 P -4 C 2 P -4 B 2 P -4 N 2 P -4 M 2 C C I -4 C 2 P -4 2 M I -4 2 D P 4/M M M P 4/M C C C C *P 4/N B M *P 4/N N C P 4/M B M P 4/M N C *P 4/N M M C C *P 4/N C C P 42/M M C P 42/M C M *P 42/N B C *P 42/N N M C C P 42/M B C P 42/M N M *P 42/N M C *P 42/N C M I 4/M M M C C I 4/M C M *I 41/A M D *I 41/A C D C C C C C C TRIGONAL C C C C P 3 P 31 P 32 R 3 P -3 C C R -3 P 3 1 2 P 3 2 1 P 31 1 2 P 31 2 1 C C P 32 1 2 P 32 2 1 R 3 2 P 3 M 1 P 3 1 M C C P 3 C 1 P 3 1 C R 3 M R 3 C P -3 1 M C C P -3 1 C P -3 M 1 P -3 C 1 R -3 M R -3 C C C C C ALL R-SPACE GROUPS REFER TO THE HEXAGONAL SETTING C C C C HEXAGONAL C C C C P 6 P 61 P 65 P 62 P 64 C C P 63 P -6 P 6/M P 63/M P 6 2 2 C C P 61 2 2 P 65 2 2 P 62 2 2 P 64 2 2 P 63 2 2 C C P 6 M M P 6 C C P 63 C M P 63 M C P -6 M 2 C C P -6 C 2 P -6 2 M P -6 2 C P 6/M M M P 6/M C C C C P 63/M C M P 63/M M C C C C C C C CUBIC C C C C P 2 3 F 2 3 I 2 3 P 21 3 I 21 3 C C P M 3 *P N 3 F M 3 *F D 3 I M 3 C C P A 3 I A 3 P 4 3 2 P 42 3 2 F 4 3 2 C C F 41 3 2 I 4 3 2 P 43 3 2 P 41 3 2 I 41 3 2 C C P -4 3 M F -4 3 M I -4 3 M P -4 3 N F -4 3 C C C I -4 3 D P M 3 M *P N 3 N P M 3 N *P N 3 M C C F M 3 M F M 3 C *F D 3 M *F D 3 C I M 3 M C C I A 3 D C C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C C F O R M U L A E FOR THE LORENTZ - POLARISATION FACTORS C C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C C DEBYE-SCHERRER TECHNIQUE C C C C L = 1./(SIN(THETA)**2*COS(THETA)) C C C C P = (1.+ COS(2*THETA)**2)/2. C C C C GUINIER TECHNIQUE C C C C L = 1./(SIN(THETA)**2*COS(THETA)*COS(2*THETA-BETA)) C C BETA = ANGLE BETWEEN THE NORMAL TO THE SPECIMEN AND THE C C DIRECTION OF THE INCIDENT BEAM. C C C C P = ( 1.+ COS(2*THETA)**2*COS(2*ALPHA)**2)/(1+COS(2*ALPHA)**2) C C ALPHA = DIFFRACTION ANGLE OF MONOCHROMATOR. C C C C NOTE ALPHA AND BETA DEPEND ON THE GEOMETRY OF THE GUINIER - C C CAMERA AND THE D SPACING OF THE REFLECTING PLANES OF C C THE MONOCHROMATOR CRYSTAL. FOR GUINIER CAMERAS OTHER C C THAN GUINIER-DE WOLFF OR GUINIER-HAEGG OR FOR MONO- C C CHROMATOR CRYSTALS OTHER THAN QUARTZ CHANGES IN THE C C PROGRAMME HAVE TO BE MADE. ( SEE * REMARKS FOR ADAPTING C C THE PROGRAMME * IN THE SOURCE DECK OF PULVERIX.) C C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C C D I S C L A I M E R C C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C C ALTHOUGH THE PROGRAMME HAS BEEN EXTENSIVELY TESTED BY ITS AUTHORS C C NO WARRANTY IS MADE AS TO THE ACCURACY AND FUNCTIONING. C C THE VALUES OF WAVELENGTHS, SCATTERING FACTOR CONSTANTS AND THE EQUI-C C POINTS USED BY THE PROGRAMME ARE PART OF THE OUTPUT AND THE USER IS C C ADVISED TO COMPARE THEM WITH THE VALUES GIVEN IN THE INTERNATIONAL C C TABLES FOR CRYSTALLOGRAPHY. C C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C-----****************************************************************** C-----* * C-----* * C-----* L A Z Y * C-----* * C-----* * C-----****************************************************************** C-----* * C-----* * C-----* ROUTINE TO PREPARE THE INPUT FOR P U L V E R I X * C-----* AUTHOR * C-----* K. YVON * C-----* * C-----* ADDRESS * C-----* LABORATOIRE DE CRISTALLOGRAPHIE AUX RAYONS X , * C-----* UNIVERSITY OF GENEVA * C-----* 24 QUAI ERNEST ANSERMET, CH 1211 GENEVA, SWITZERLAND * C-----* TEL 022 219355 * C-----* * C-----* * C-----****************************************************************** C-----* * C-----* R E M A R K S FOR ADAPTING THE PROGRAM * C-----* * C-----* THIS IS A UNIVAC 1100 VERSION. CHANGE ALL CARDS THAT ARE * C-----* FOLLOWED BY A CARD MARKED C-CDC IF YOU HAVE A CDC COMPUTER. * C-----* THE FOLLOWING PARAMETERS MAY BE CHANGED IN THE BEGINNING OF * C-----* THIS SOURCE DECK (THEIR CURRENT VALUES ARE INDICATED IN * C-----* PARENTHESIS, THE NAMES OF THE VARIABLES WHOSE DIMENSIONS * C-----* DEPEND ON THE PROGRAM LIMIT INDICATORS LIMIT2,LIMIT3, * C-----* LIMIT4 ARE LISTED FOR EACH LIMIT ) * C-----* * C-----* THE FOLLOWING MODIFICATIONS WERE PERFORMED FOR THE DIGITAL * C-----* DATA VAX-VMS 760 SYSTEM : * C-----* * C-----* ICR = LAZY ** OPEN (5,FILE='LAZY'...) * C-----* ILU = PULVX.INP ** OPEN (11,FILE='......'..FORM='UNFORMATTED') * C-----* * C-----* ICR CARD READER UNIT ( 5) * C-----* ILU OUTPUT UNIT FOR P U L V E R I X ( 11 ) * C-----* ILV SCRATCH UNIT FOR INPUT CARDS (12) * C-----* IPR LINE PRINTER UNIT ( 6) * C-----* * C-----* * C-----* LIMIT2 LIMITATION ON NUMBER OF ATOM KINDS (8) * C-----* VARIABLES * C-----* NA,X,Y,Z,FNEUT,BTEMP,ELEMT,FOCCU,DELFR,DELFI, * C-----* FMULT,FA,FB,FC,IDE * C-----* * C-----* LIMIT3 LIMIT ON NUMBER OF ATOMS OF ONE KIND (50) * C-----* VARIABLES * C-----* X,Y,Z,BTEMP,FOCCU,FMULT,IDE * C-----* * C-----* LIMIT4 LIMIT ON NUMBER OF EQUIVALENT POINTPOSITIONS (24) * C-----* VARIABLES * C-----* TS,FS * C-----* * C-----* DEFAULT VALUES * C-----* * C-----* ISYMWL WAVELENGTH FOR X RAYS = COPPER (CU) * C-----* TL1 LOWER THETA LIMIT FOR CALCULATION (0.0) * C-----* TH1 UPPER THETA LIMIT FOR CALCULATION (89.) * C-----* THG UPPER THETA LIMIT FOR GUINIER CAMERAS (45.) * C-----* CEN NO CENTER OF SYMMETRY AT ORIGIN (A) * C-----* IMAGE GRAPHICAL REPRESENTATION OF INTENSITIES (2) * C-----* ( IN STEPS OF 0.5 DEGREES 2THETA ) * C-----* ISYMLP EXPERIMENTAL TECHNIQUE = DEBYE SCHERRER (BLANK) * C-----* SYMBR BRAVAIS LATTICE = PRIMITIVE (P) * C-----* IANO ANOMALOUS DISPERSION INCLUDED (BLANK) * C-----* ( IF NOT INCLUDED IANO = N ) * C-----* * C-----******************************************************************