cd ./FLUXLIB; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' make[1]: Nothing to be done for `all'. make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' cd ./cio; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7/cio' make[1]: `libcio.a' is up to date. make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7/cio' cd FLUXLIB ; make moliere CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' make all make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' make[2]: Nothing to be done for `all'. make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' cd MOLIERE ; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB/MOLIERE' ar cru libmoliere.a dpot.o dpotm.o pot.o potm.o ff.o screening.o touch libmoliere.a make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB/MOLIERE' make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' rm -f flux7 g77 -s flux7.o ./FLUXLIB/libinflux.a ./FLUXLIB/libflux.a ./FLUXLIB/MOLIERE/libmoliere.a ./FLUXLIB/libflux.a -o flux7 ln -f flux7 ./BIN/fluxmol cd FLUXLIB ; make zbl CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' make all make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' make[2]: Nothing to be done for `all'. make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' cd ZBL ; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB/ZBL' ar cru libzbl.a dpot.o pot.o ff.o screening.o touch libzbl.a make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB/ZBL' make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' rm -f flux7 g77 -s flux7.o ./FLUXLIB/libinflux.a ./FLUXLIB/libflux.a ./FLUXLIB/ZBL/libzbl.a ./FLUXLIB/libflux.a -o flux7 ln -f flux7 ./BIN/flux7 ln -f flux7 ./BIN/fluxzbl cd FLUXLIB ; make hf CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' make all make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' make[2]: Nothing to be done for `all'. make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' cd HFZBL ; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB/HFZBL' ar cru libhf.a hf.o ff.o screening.o touch libhf.a make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB/HFZBL' make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7/FLUXLIB' rm -f flux7 g77 -s flux7.o ./FLUXLIB/libinflux.a ./FLUXLIB/libflux.a ./FLUXLIB/HFZBL/libhf.a ./FLUXLIB/libflux.a -o flux7 ln -f flux7 ./BIN/fluxhf make check make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7' cd ./CHECK; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/CHECK' make[2]: Nothing to be done for `all'. make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/CHECK' make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7' make pgplot make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7' cd ./PGPLOT; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/PGPLOT' g77 -O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign -c version.f g77 -O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign version.o /usr/local/pgplot/libpgplot.a /usr/lib/libX11.so -s -o version rm version.o ./version PGPLOT version v5.2.2 make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/PGPLOT' make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7' make rbsim make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7' cd ./RBSIM; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/RBSIM' make[2]: `rbsim' is up to date. make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/RBSIM' make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7' make misc make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7' cd ./MISC; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/MISC' make[2]: Nothing to be done for `all'. make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/MISC' make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7' make plotxy make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7' cd ./PLOTXY; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/PLOTXY' make[2]: Nothing to be done for `all'. make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/PLOTXY' make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7' make yimp make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7' cd ./YIMP; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/YIMP' make[2]: Nothing to be done for `all'. make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/YIMP' make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7' make fityim make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7' cd ./FITYIM; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/FITYIM' make[2]: `fityim' is up to date. make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/FITYIM' make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7' make xtal make[1]: Entering directory `/home/peter/flux7.8.8/FLUX7' cd ./XTAL; make CC="gcc" F77="g77" FFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -fno-f2c -fno-backslash -fugly-assign" CFLAGS="-O3 -Wall -malign-double -march=i686 -ffast-math -fomit-frame-pointer -Dunix -Df77_UNDERSCORE_AFTER -DANSI -DEXPAND_FN -DIGNORE_ALTIO" LFLAGS="-s" F77="g77" RANLIB="touch" XLIB="/usr/lib/libX11.so" PGPLIB="/usr/local/pgplot/libpgplot.a" BINDIR="/home/peter/bin" XTRALIB="" make[2]: Entering directory `/home/peter/flux7.8.8/FLUX7/XTAL' make[2]: Nothing to be done for `all'. make[2]: Leaving directory `/home/peter/flux7.8.8/FLUX7/XTAL' make[1]: Leaving directory `/home/peter/flux7.8.8/FLUX7' program=../BIN/fluxhf # logfile is: fluxtest1.txt # flxfile is: fluxtest1.flx # input file: fluxtest1.inp keyword read:NLAYER keyword read:LATTICE keyword read:T0 keyword read:DEDX UNWEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:COLLIMATE keyword read:EXITCOORD keyword read:NTRACKS keyword read:ANGLES keyword read:NBIN keyword read:FLUX keyword read:VFINAL RANMAR initialized: 726300872 138 74 7 50 HF_ZBL: TOTAL CHARGE= 13.9984 prelimi: bin-width: 7.68059492A, 4 zsteps, 2 z-periods prelimi: NBINF: 97 *DELZ= 745.0177 PROGRAM FLUX V7.8 COMBIN.FIG:GAAS110 Fri Feb 18 01:10:05 Using the Hartree Fock potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 3.00000 ATOMIC NUMBER: 1.00000 MASS NUMBER: 1.00000 LATTICE, LAYER 1 COMBIN.FIG:GAAS110 1: ATOMIC NUMBER: 14.00000 MASS NUMBER: 28.00000 LATTICE CONSTANTS (ANGSTR: 5.43100 DEPTH STEP (ANGSTR): 1.92015 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 505.00000 2: 0.00000 1: SCREENING RADIUS: 1.00000 THERMAL VIBR. AMPL. U2: 0.11391 (DE/DX)V,L(eV/A): 0.45000 (DE/DX)V,P: 0.45000 1: CRITICAL ANGLE: 0.33895 ZZD(eV): 52.49503 XUN (ANGSTROM): 2.71550 YUN (ANGSTROM): 1.92015 FLUX CALCULATED FOR THIS LAYER BIN WIDTH X: 0.04764 BIN WIDTH Y: 0.04800 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 750.00000 FWHM: 0.00000 MAXIMUM RANGE: 745.01770 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 7.68059 DELZ (PLANES): 4.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.00000 VERTICAL: 0.00000 ANGLE HORIZ. - SCAN PLANE: 0.00000 Layer 1 thickness 745. Angstr. MAX. ANGLE WITH BEAM: 5.00000 1 ANGLES 9996 TRACKS ISEED=-1452601745 NUMBER OF NEIGHBOUR STRINGS = 3 3 SELECTED OPTIONS: 1: flux distr 2: velocity distr 5: dE collimated 9: exit coordinates INCIDENT ANGLES: theta0 phi0 tilt theta phi 3.000 0.000 0.000 3.000 0.000 SCAN PLANE (FOR PHI= 0.000): 0.000 1.000 -1.000 9996 ions accepted Fri Feb 18 01:10:13 ANGLE 1: THETA= 3.000 PHI= 0.000 0 LOST IONS AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.2192 AVERAGE FINAL ENERGY 2.9989 STANDARD DEV: 0.0003 AVERAGE FINAL ANGP(X) 2.9985 STANDARD DEV: 0.0379 AVERAGE FINAL ANGP(Y) 0.0004 STANDARD DEV: 0.0821 AVERAGE FINAL THETA 3.0010 STANDARD DEV: 0.0383 LEFTOVER 0.00 5.00 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 velocity distr, range: 4.00 program=../BIN/fluxhf # logfile is: fluxtest2.txt # flxfile is: fluxtest2.flx # input file: fluxtest2.inp keyword read:NLAYER keyword read:LATTICE keyword read:T0 keyword read:CFILE keyword read:DEDX UNWEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:COLLIMATE keyword read:EXITCOORD keyword read:NTRACKS keyword read:ANGLES keyword read:NBIN keyword read:FLUX keyword read:VFINAL keyword read:EOI RANMAR initialized: 840927031 159 167 88 100 HF_ZBL: TOTAL CHARGE= 13.9984 prelimi: bin-width: 7.68059492A, 4 zsteps, 2 z-periods prelimi: NBINF: 97 *DELZ= 745.0177 PROGRAM FLUX V7.8 COMBIN.FIG:GAAS110 Fri Feb 18 01:10:14 Using the Hartree Fock potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) Initial coordinates and energies from file:fluxtest1.txt ATOMIC NUMBER: 1.00000 MASS NUMBER: 1.00000 LATTICE, LAYER 1 COMBIN.FIG:GAAS110 1: ATOMIC NUMBER: 14.00000 MASS NUMBER: 28.00000 LATTICE CONSTANTS (ANGSTR: 5.43100 DEPTH STEP (ANGSTR): 1.92015 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 505.00000 2: 0.00000 1: SCREENING RADIUS: 1.00000 THERMAL VIBR. AMPL. U2: 0.11391 (DE/DX)V,L(eV/A): 0.45000 (DE/DX)V,P: 0.45000 1: CRITICAL ANGLE: 0.33895 ZZD(eV): 52.49503 XUN (ANGSTROM): 2.71550 YUN (ANGSTROM): 1.92015 FLUX CALCULATED FOR THIS LAYER BIN WIDTH X: 0.04764 BIN WIDTH Y: 0.04800 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 750.00000 FWHM: 0.00000 MAXIMUM RANGE: 745.01770 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 7.68059 DELZ (PLANES): 4.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.00000 VERTICAL: 0.00000 ANGLE HORIZ. - SCAN PLANE: 0.00000 Layer 1 thickness 745. Angstr. MAX. ANGLE WITH BEAM: 5.00000 1 ANGLES 9996 TRACKS ISEED= 1681854063 NUMBER OF NEIGHBOUR STRINGS = 3 3 SELECTED OPTIONS: 1: flux distr 2: velocity distr 5: dE collimated 9: exit coordinates 10: x,p initial file INCIDENT ANGLES: theta0 phi0 tilt theta phi 3.000 0.000 0.000 3.000 0.000 SCAN PLANE (FOR PHI= 0.000): 0.000 1.000 -1.000 quitting, angle with beam T= 2994.2keV z= 745. theta= 9.0 9995 ions accepted 1 ions exited with angle with beam > 5.000 Fri Feb 18 01:10:22 ANGLE 1: THETA= 3.000 PHI= 0.000 0 LOST IONS AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.2908 AVERAGE FINAL ENERGY 2.9977 STANDARD DEV: 0.0006 AVERAGE FINAL ANGP(X) 2.9987 STANDARD DEV: 0.0561 AVERAGE FINAL ANGP(Y) 0.0001 STANDARD DEV: 0.0871 AVERAGE FINAL THETA 3.0014 STANDARD DEV: 0.0564 LEFTOVER 0.00 5.00 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 velocity distr, range: 4.00 program=../BIN/fluxhf # logfile is: fluxtest3.txt # flxfile is: fluxtest3.flx # input file: fluxtest3.inp keyword read:NLAYER keyword read:LATTICE keyword read:T0 keyword read:CFILE keyword read:DEDX UNWEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:COLLIMATE keyword read:EXITCOORD keyword read:NTRACKS keyword read:ANGLES keyword read:NBIN keyword read:FLUX keyword read:VFINAL keyword read:EOI RANMAR initialized: 575344239 110 11 154 132 HF_ZBL: TOTAL CHARGE= 13.9984 prelimi: bin-width: 7.68059492A, 4 zsteps, 2 z-periods prelimi: NBINF: 97 *DELZ= 745.0177 PROGRAM FLUX V7.8 COMBIN.FIG:GAAS110 Fri Feb 18 01:10:22 Using the Hartree Fock potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) Initial coordinates and energies from file:fluxtest2.txt ATOMIC NUMBER: 1.00000 MASS NUMBER: 1.00000 LATTICE, LAYER 1 COMBIN.FIG:GAAS110 1: ATOMIC NUMBER: 14.00000 MASS NUMBER: 28.00000 LATTICE CONSTANTS (ANGSTR: 5.43100 DEPTH STEP (ANGSTR): 1.92015 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 505.00000 2: 0.00000 1: SCREENING RADIUS: 1.00000 THERMAL VIBR. AMPL. U2: 0.11391 (DE/DX)V,L(eV/A): 0.45000 (DE/DX)V,P: 0.45000 1: CRITICAL ANGLE: 0.33895 ZZD(eV): 52.49503 XUN (ANGSTROM): 2.71550 YUN (ANGSTROM): 1.92015 FLUX CALCULATED FOR THIS LAYER BIN WIDTH X: 0.04764 BIN WIDTH Y: 0.04800 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 750.00000 FWHM: 0.00000 MAXIMUM RANGE: 745.01770 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 7.68059 DELZ (PLANES): 4.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.00000 VERTICAL: 0.00000 ANGLE HORIZ. - SCAN PLANE: 0.00000 Layer 1 thickness 745. Angstr. MAX. ANGLE WITH BEAM: 5.00000 1 ANGLES 9996 TRACKS ISEED= 575344239 NUMBER OF NEIGHBOUR STRINGS = 3 3 SELECTED OPTIONS: 1: flux distr 2: velocity distr 5: dE collimated 9: exit coordinates 10: x,p initial file INCIDENT ANGLES: theta0 phi0 tilt theta phi 3.000 0.000 0.000 3.000 0.000 SCAN PLANE (FOR PHI= 0.000): 0.000 1.000 -1.000 9996 ions accepted Fri Feb 18 01:10:31 ANGLE 1: THETA= 3.000 PHI= 0.000 0 LOST IONS AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.2627 AVERAGE FINAL ENERGY 2.9966 STANDARD DEV: 0.0009 AVERAGE FINAL ANGP(X) 2.9986 STANDARD DEV: 0.0781 AVERAGE FINAL ANGP(Y) 0.0021 STANDARD DEV: 0.1135 AVERAGE FINAL THETA 3.0020 STANDARD DEV: 0.0851 LEFTOVER 0.00 5.00 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 velocity distr, range: 4.00 program=../BIN/fluxhf # logfile is: fluxtest0.txt # flxfile is: fluxtest0.flx # input file: fluxtest0.inp keyword read:NLAYER keyword read:LATTICE keyword read:T0 keyword read:DEDX UNWEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:COLLIMATE keyword read:EXITCOORD keyword read:STARTCOORD keyword read:NBIN keyword read:NTRACKS keyword read:ANGLES RANMAR initialized: 531165585 101 136 46 106 HF_ZBL: TOTAL CHARGE= 13.9984 prelimi: bin-width: 11.5208921A, 6 zsteps, 3 z-periods prelimi: NBINF: 195 *DELZ= 2246.57397 PROGRAM FLUX V7.8 COMBIN.FIG:GAAS110 Fri Feb 18 01:10:31 Using the Hartree Fock potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 3.00000 ATOMIC NUMBER: 1.00000 MASS NUMBER: 1.00000 LATTICE, LAYER 1 COMBIN.FIG:GAAS110 1: ATOMIC NUMBER: 14.00000 MASS NUMBER: 28.00000 LATTICE CONSTANTS (ANGSTR: 5.43100 DEPTH STEP (ANGSTR): 1.92015 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 505.00000 2: 0.00000 1: SCREENING RADIUS: 1.00000 THERMAL VIBR. AMPL. U2: 0.11391 (DE/DX)V,L(eV/A): 0.45000 (DE/DX)V,P: 0.45000 1: CRITICAL ANGLE: 0.33895 ZZD(eV): 52.49503 XUN (ANGSTROM): 2.71550 YUN (ANGSTROM): 1.92015 BIN WIDTH X: 0.02282 BIN WIDTH Y: 0.02286 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 2250.00000 FWHM: 0.00000 MAXIMUM RANGE: 2246.57397 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 11.52089 DELZ (PLANES): 6.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.00000 VERTICAL: 0.00000 ANGLE HORIZ. - SCAN PLANE: 0.00000 Layer 1 thickness 2247. Angstr. MAX. ANGLE WITH BEAM: 5.00000 1 ANGLES 9996 TRACKS ISEED= -531165585 NUMBER OF NEIGHBOUR STRINGS = 3 3 SELECTED OPTIONS: 5: dE collimated 9: exit coordinates 11: start coordinate INCIDENT ANGLES: theta0 phi0 tilt theta phi 3.000 0.000 0.000 3.000 0.000 SCAN PLANE (FOR PHI= 0.000): 0.000 1.000 -1.000 quitting, theta too large T= 2997.6keV z= 1014. theta= 95.9 9995 ions accepted Fri Feb 18 01:10:56 ANGLE 1: THETA= 3.000 PHI= 0.000 1 LOST IONS IONS 'LOST' AT PLANE NUMBERS: 528 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.2592 AVERAGE FINAL ENERGY 2.9966 STANDARD DEV: 0.0009 AVERAGE FINAL ANGP(X) 2.9997 STANDARD DEV: 0.0745 AVERAGE FINAL ANGP(Y) -0.0003 STANDARD DEV: 0.0894 AVERAGE FINAL THETA 3.0024 STANDARD DEV: 0.0743 LEFTOVER 0.00 5.00 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9996 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 9995 input file: fluxtest1.txt PostScript file: ASCII/FLX/VFINAL/COORD/XCOORD: NORMAL/LOG: NX,NY: offsets: 39.0447197 0. 0.0523359589 0. col 2=x, 3=y, 4=th_x, 5=th_y, 6=dE x-column, y-column x-min, x-max, y-min, y-max 9996 data points processed NR: 1 MIN= 0.00 MAX= 47.0 AVERAGE=1.000 1,2=CONTOUR,3=GRAY,4=3D,5=NUMTXT,6=SMOOT,7=SUM,8=DMP,>8=SKP XMIN,XMAX,YMIN,YMAX TEXT FOR X-AXIS, TEXT FOR Y-AXIS, TOP label (3 lines) The same scale for X and Y axes? (0=N0, 1=YES): 1,2=CONTOUR,3=GRAY,4=3D,5=NUMTXT,6=SMOOT,7=SUM,8=DMP,>8=SKP ZMIN,ZMAX FILE THIS PLOT? (0=NO) 1,2=CONTOUR,3=GRAY,4=3D,5=NUMTXT,6=SMOOT,7=SUM,8=DMP,>8=SKP input file: fluxtest2.txt PostScript file: ASCII/FLX/VFINAL/COORD/XCOORD: NORMAL/LOG: NX,NY: offsets: 78.089447 0. 0.0523359589 0. col 2=x, 3=y, 4=th_x, 5=th_y, 6=dE x-column, y-column x-min, x-max, y-min, y-max 9996 data points processed NR: 1 MIN= 0.00 MAX= 73.0 AVERAGE=1.000 1,2=CONTOUR,3=GRAY,4=3D,5=NUMTXT,6=SMOOT,7=SUM,8=DMP,>8=SKP XMIN,XMAX,YMIN,YMAX TEXT FOR X-AXIS, TEXT FOR Y-AXIS, TOP label (3 lines) The same scale for X and Y axes? (0=N0, 1=YES): 1,2=CONTOUR,3=GRAY,4=3D,5=NUMTXT,6=SMOOT,7=SUM,8=DMP,>8=SKP ZMIN,ZMAX FILE THIS PLOT? (0=NO) 1,2=CONTOUR,3=GRAY,4=3D,5=NUMTXT,6=SMOOT,7=SUM,8=DMP,>8=SKP input file: fluxtest3.txt PostScript file: ASCII/FLX/VFINAL/COORD/XCOORD: NORMAL/LOG: NX,NY: offsets: 117.134003 0. 0.0523359589 0. col 2=x, 3=y, 4=th_x, 5=th_y, 6=dE x-column, y-column x-min, x-max, y-min, y-max 9996 data points processed NR: 1 MIN= 0.00 MAX= 154. AVERAGE=1.000 1,2=CONTOUR,3=GRAY,4=3D,5=NUMTXT,6=SMOOT,7=SUM,8=DMP,>8=SKP XMIN,XMAX,YMIN,YMAX TEXT FOR X-AXIS, TEXT FOR Y-AXIS, TOP label (3 lines) The same scale for X and Y axes? (0=N0, 1=YES): 1,2=CONTOUR,3=GRAY,4=3D,5=NUMTXT,6=SMOOT,7=SUM,8=DMP,>8=SKP ZMIN,ZMAX FILE THIS PLOT? (0=NO) 1,2=CONTOUR,3=GRAY,4=3D,5=NUMTXT,6=SMOOT,7=SUM,8=DMP,>8=SKP input file: fluxtest0.txt PostScript file: ASCII/FLX/VFINAL/COORD/XCOORD: NORMAL/LOG: NX,NY: offsets: 117.737999 0. 0.0523359589 0. col 2=x, 3=y, 4=th_x, 5=th_y, 6=dE x-column, y-column x-min, x-max, y-min, y-max 9995 data points processed NR: 1 MIN= 0.00 MAX= 162. AVERAGE=0.999 1,2=CONTOUR,3=GRAY,4=3D,5=NUMTXT,6=SMOOT,7=SUM,8=DMP,>8=SKP XMIN,XMAX,YMIN,YMAX TEXT FOR X-AXIS, TEXT FOR Y-AXIS, TOP label (3 lines) The same scale for X and Y axes? (0=N0, 1=YES): 1,2=CONTOUR,3=GRAY,4=3D,5=NUMTXT,6=SMOOT,7=SUM,8=DMP,>8=SKP ZMIN,ZMAX FILE THIS PLOT? (0=NO) 1,2=CONTOUR,3=GRAY,4=3D,5=NUMTXT,6=SMOOT,7=SUM,8=DMP,>8=SKP ./testscripts This is plotfig, version V7.8 graphics output also goes to file plotfig3.ps COMFIG NAME may be of the form : or :LIST COMFIG NAME or STOP or LIST : **************** GAAS211R **************** NLS,NLC,NLZ: 2 1 0 IP: -1 1 1 0 1 -1 NIND,MODX,MODY,MODZ: 8 2 3 6 APC: 4. 4. NABUR: 6 6 LATTICE: 2211 XPOS,YPOS( 1): -1. 1. 2. 1. -1. 0. 2. 0. 0. -1. 1. -1. XPOS,YPOS( 2): 0. 1.75 1. 1.75 -1. 0.75 2. 0.75 -1. -0.25 2. -0.25 XUNIT,YUNIT,ZUNIT: 0.353553414 0.577350318 0.204124004 ZPOS: 6. 6. IATOM: 1 0 3 2 0 4 7 6 0 8 5 0 XATOM,YATOM: 0. 0. 1. 0. 0. 1. 1. 1. 0. -0.25 1. -0.25 0. 0.75 1. 0.75 nr of rows NIND: 8 modx, mody, modz: 2 3 6 zx plane: -1 1 1 yz plane: 0 1 -1 atoms per cell: 4 4 nr of rows NABUR: 6 6 code for lattice type: 2211 x,y,z units in terms of lattice constant: 0.354 0.577 0.204 (average) z spacing in z-units: 6.000 6.000 Indices I-atom for species 1: 1 0 3 2 0 4 Indices I-atom for species 2: 7 6 0 8 5 0 atom of species 1 at iz= 0 X,Y= 0.000 0.000 atom of species 2 at iz= 0 X,Y= 0.000 0.750 atom of species 2 at iz= 1 X,Y= 1.000 -0.250 atom of species 1 at iz= 2 X,Y= 0.000 1.000 atom of species 1 at iz= 3 X,Y= 1.000 0.000 atom of species 2 at iz= 3 X,Y= 1.000 0.750 atom of species 2 at iz= 4 X,Y= 0.000 -0.250 atom of species 1 at iz= 5 X,Y= 1.000 1.000 lattice constant a: Region bounded by xmin, xmax, ymin, ymax: -1.920 3.840 -3.135 5.486 (angstr) COMFIG NAME or STOP or LIST : ==> Click mouse in PGPLOT Window <== generate ./Motrack.txt this will take a few minutes program=flux7 # logfile is: Motrack.txt # flxfile is: Motrack.flx # input file: Motrack.inp keyword read:NLAYER keyword read:LATTICE keyword read:XYOUT keyword read:T0 keyword read:DEDX UNWEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:NTRACKS keyword read:ANGLES RANMAR initialized: 529972324 101 96 105 154 prelimi: bin-width: 31.4700012A, 20 zsteps, 10 z-periods prelimi: NBINF: 95 *DELZ= 2989.65015 PROGRAM FLUX V7.8 COMBIN.FIG:BCC100 Fri Feb 18 01:12:06 Using the ZBL - universal potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 1.50000 ATOMIC NUMBER: 2.00000 MASS NUMBER: 4.02600 LATTICE, LAYER 1 COMBIN.FIG:BCC100 1: ATOMIC NUMBER: 42.00000 MASS NUMBER: 95.50000 LATTICE CONSTANTS (ANGSTR: 3.14700 DEPTH STEP (ANGSTR): 1.57350 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 380.00000 2: 0.00000 1: SCREENING RADIUS: 0.13252 THERMAL VIBR. AMPL. U2: 0.08068 (DE/DX)V,L(eV/A): 10.00000 (DE/DX)V,P: 10.00000 1: CRITICAL ANGLE: 1.29706 ZZD(eV): 384.35947 XUN (ANGSTROM): 1.57350 YUN (ANGSTROM): 1.57350 BIN WIDTH X: 0.01574 BIN WIDTH Y: 0.01574 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 3000.00000 FWHM: 0.00000 MAXIMUM RANGE: 2989.65015 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 31.47000 DELZ (PLANES): 20.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.00000 VERTICAL: 0.00000 ANGLE HORIZ. - SCAN PLANE: 0.00000 Layer 1 thickness 2990. Angstr. 1 ANGLES 196 TRACKS ISEED=-2119889297 NUMBER OF NEIGHBOUR STRINGS = 6 SELECTED OPTIONS: 7: xy coordinates INCIDENT ANGLES: theta0 phi0 tilt theta phi 2.000 0.000 0.000 2.000 0.000 SCAN PLANE (FOR PHI= 0.000): 0.000 1.000 0.000 196 ions accepted Fri Feb 18 01:12:07 ANGLE 1: THETA= 2.000 PHI= 0.000 0 LOST IONS AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.5032 AVERAGE FINAL ENERGY 1.3427 STANDARD DEV: 0.0498 AVERAGE FINAL ANGP(X) 1.9503 STANDARD DEV: 2.0460 AVERAGE FINAL ANGP(Y) -0.1259 STANDARD DEV: 1.8714 AVERAGE FINAL THETA 2.6835 STANDARD DEV: 2.0787 graphics output [screen| file ]: FLUX text file: keyword read:NLAYER keyword read:LATTICE keyword read:XYOUT keyword read:T0 keyword read:DEDX UNWEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:NTRACKS keyword read:ANGLES change default scale? ymin, ymax, zmax: [current: -1.9 1.9 3000.] PROGRAM FLUX V7.8 COMBIN.FIG:BCC100 Fri Feb 18 01:12:06 Using the ZBL - universal potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 1.50000 ATOMIC NUMBER: 2.00000 MASS NUMBER: 4.02600 LATTICE, LAYER 1 COMBIN.FIG:BCC100 1: ATOMIC NUMBER: 42.00000 MASS NUMBER: 95.50000 LATTICE CONSTANTS (ANGSTR: 3.14700 DEPTH STEP (ANGSTR): 1.57350 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 380.00000 2: 0.00000 1: SCREENING RADIUS: 0.13252 THERMAL VIBR. AMPL. U2: 0.08068 (DE/DX)V,L(eV/A): 10.00000 (DE/DX)V,P: 10.00000 1: CRITICAL ANGLE: 1.29706 ZZD(eV): 384.35947 XUN (ANGSTROM): 1.57350 YUN (ANGSTROM): 1.57350 BIN WIDTH X: 0.01574 BIN WIDTH Y: 0.01574 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 3000.00000 FWHM: 0.00000 MAXIMUM RANGE: 2989.65015 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 31.47000 DELZ (PLANES): 20.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.00000 VERTICAL: 0.00000 ANGLE HORIZ. - SCAN PLANE: 0.00000 Layer 1 thickness 2990. Angstr. 1 ANGLES 196 TRACKS ISEED=-2119889297 NUMBER OF NEIGHBOUR STRINGS = 6 SELECTED OPTIONS: 7: xy coordinates INCIDENT ANGLES: theta0 phi0 tilt theta phi 2.000 0.000 0.000 2.000 0.000 SCAN PLANE (FOR PHI= 0.000): 0.000 1.000 0.000 Output during each trajectory: '*xyz' x, y, z (in angstroms) each new track starts with 3 zeroes. Fri Feb 18 01:12:07 ANGLE 1: THETA= 2.000 PHI= 0.000 0 LOST IONS AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.5032 AVERAGE FINAL ENERGY 1.3427 STANDARD DEV: 0.0498 AVERAGE FINAL ANGP(X) 1.9503 STANDARD DEV: 2.0460 AVERAGE FINAL ANGP(Y) -0.1259 STANDARD DEV: 1.8714 AVERAGE FINAL THETA 2.6835 STANDARD DEV: 2.0787 ==> Click mouse in PGPLOT Window <== graphics output [screen| file ]: FLUX text file: keyword read:NLAYER keyword read:LATTICE keyword read:XYOUT keyword read:T0 keyword read:DEDX UNWEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:NTRACKS keyword read:ANGLES change default scale? ymin, ymax, zmax: [current: -1.9 1.9 3000.] PROGRAM FLUX V7.8 COMBIN.FIG:BCC100 Fri Feb 18 01:12:06 Using the ZBL - universal potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 1.50000 ATOMIC NUMBER: 2.00000 MASS NUMBER: 4.02600 LATTICE, LAYER 1 COMBIN.FIG:BCC100 1: ATOMIC NUMBER: 42.00000 MASS NUMBER: 95.50000 LATTICE CONSTANTS (ANGSTR: 3.14700 DEPTH STEP (ANGSTR): 1.57350 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 380.00000 2: 0.00000 1: SCREENING RADIUS: 0.13252 THERMAL VIBR. AMPL. U2: 0.08068 (DE/DX)V,L(eV/A): 10.00000 (DE/DX)V,P: 10.00000 1: CRITICAL ANGLE: 1.29706 ZZD(eV): 384.35947 XUN (ANGSTROM): 1.57350 YUN (ANGSTROM): 1.57350 BIN WIDTH X: 0.01574 BIN WIDTH Y: 0.01574 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 3000.00000 FWHM: 0.00000 MAXIMUM RANGE: 2989.65015 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 31.47000 DELZ (PLANES): 20.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.00000 VERTICAL: 0.00000 ANGLE HORIZ. - SCAN PLANE: 0.00000 Layer 1 thickness 2990. Angstr. 1 ANGLES 196 TRACKS ISEED=-2119889297 NUMBER OF NEIGHBOUR STRINGS = 6 SELECTED OPTIONS: 7: xy coordinates INCIDENT ANGLES: theta0 phi0 tilt theta phi 2.000 0.000 0.000 2.000 0.000 SCAN PLANE (FOR PHI= 0.000): 0.000 1.000 0.000 Output during each trajectory: '*xyz' x, y, z (in angstroms) each new track starts with 3 zeroes. Fri Feb 18 01:12:07 ANGLE 1: THETA= 2.000 PHI= 0.000 0 LOST IONS AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.5032 AVERAGE FINAL ENERGY 1.3427 STANDARD DEV: 0.0498 AVERAGE FINAL ANGP(X) 1.9503 STANDARD DEV: 2.0460 AVERAGE FINAL ANGP(Y) -0.1259 STANDARD DEV: 1.8714 AVERAGE FINAL THETA 2.6835 STANDARD DEV: 2.0787 ==> Click mouse in PGPLOT Window <== graphics output [screen| file ]: FLUX text file: keyword read:NLAYER keyword read:LATTICE keyword read:XYOUT keyword read:T0 keyword read:DEDX UNWEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:NTRACKS keyword read:ANGLES change default scale? ymin, ymax, zmax: [current: -1.9 1.9 3000.] PROGRAM FLUX V7.8 COMBIN.FIG:BCC100 Fri Feb 18 01:12:06 Using the ZBL - universal potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 1.50000 ATOMIC NUMBER: 2.00000 MASS NUMBER: 4.02600 LATTICE, LAYER 1 COMBIN.FIG:BCC100 1: ATOMIC NUMBER: 42.00000 MASS NUMBER: 95.50000 LATTICE CONSTANTS (ANGSTR: 3.14700 DEPTH STEP (ANGSTR): 1.57350 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 380.00000 2: 0.00000 1: SCREENING RADIUS: 0.13252 THERMAL VIBR. AMPL. U2: 0.08068 (DE/DX)V,L(eV/A): 10.00000 (DE/DX)V,P: 10.00000 1: CRITICAL ANGLE: 1.29706 ZZD(eV): 384.35947 XUN (ANGSTROM): 1.57350 YUN (ANGSTROM): 1.57350 BIN WIDTH X: 0.01574 BIN WIDTH Y: 0.01574 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 3000.00000 FWHM: 0.00000 MAXIMUM RANGE: 2989.65015 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 31.47000 DELZ (PLANES): 20.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.00000 VERTICAL: 0.00000 ANGLE HORIZ. - SCAN PLANE: 0.00000 Layer 1 thickness 2990. Angstr. 1 ANGLES 196 TRACKS ISEED=-2119889297 NUMBER OF NEIGHBOUR STRINGS = 6 SELECTED OPTIONS: 7: xy coordinates INCIDENT ANGLES: theta0 phi0 tilt theta phi 2.000 0.000 0.000 2.000 0.000 SCAN PLANE (FOR PHI= 0.000): 0.000 1.000 0.000 Output during each trajectory: '*xyz' x, y, z (in angstroms) each new track starts with 3 zeroes. Fri Feb 18 01:12:07 ANGLE 1: THETA= 2.000 PHI= 0.000 0 LOST IONS AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.5032 AVERAGE FINAL ENERGY 1.3427 STANDARD DEV: 0.0498 AVERAGE FINAL ANGP(X) 1.9503 STANDARD DEV: 2.0460 AVERAGE FINAL ANGP(Y) -0.1259 STANDARD DEV: 1.8714 AVERAGE FINAL THETA 2.6835 STANDARD DEV: 2.0787 ==> Click mouse in PGPLOT Window <== graphics output [screen| file ]: PostScript file: FLUX text file: keyword read:NLAYER keyword read:LATTICE keyword read:XYOUT keyword read:T0 keyword read:DEDX UNWEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:NTRACKS keyword read:ANGLES change default scale? ymin, ymax, zmax: [current: -1.9 1.9 3000.] PROGRAM FLUX V7.8 COMBIN.FIG:BCC100 Fri Feb 18 01:12:06 Using the ZBL - universal potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 1.50000 ATOMIC NUMBER: 2.00000 MASS NUMBER: 4.02600 LATTICE, LAYER 1 COMBIN.FIG:BCC100 1: ATOMIC NUMBER: 42.00000 MASS NUMBER: 95.50000 LATTICE CONSTANTS (ANGSTR: 3.14700 DEPTH STEP (ANGSTR): 1.57350 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 380.00000 2: 0.00000 1: SCREENING RADIUS: 0.13252 THERMAL VIBR. AMPL. U2: 0.08068 (DE/DX)V,L(eV/A): 10.00000 (DE/DX)V,P: 10.00000 1: CRITICAL ANGLE: 1.29706 ZZD(eV): 384.35947 XUN (ANGSTROM): 1.57350 YUN (ANGSTROM): 1.57350 BIN WIDTH X: 0.01574 BIN WIDTH Y: 0.01574 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 3000.00000 FWHM: 0.00000 MAXIMUM RANGE: 2989.65015 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 31.47000 DELZ (PLANES): 20.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.00000 VERTICAL: 0.00000 ANGLE HORIZ. - SCAN PLANE: 0.00000 Layer 1 thickness 2990. Angstr. 1 ANGLES 196 TRACKS ISEED=-2119889297 NUMBER OF NEIGHBOUR STRINGS = 6 SELECTED OPTIONS: 7: xy coordinates INCIDENT ANGLES: theta0 phi0 tilt theta phi 2.000 0.000 0.000 2.000 0.000 SCAN PLANE (FOR PHI= 0.000): 0.000 1.000 0.000 Output during each trajectory: '*xyz' x, y, z (in angstroms) each new track starts with 3 zeroes. Fri Feb 18 01:12:07 ANGLE 1: THETA= 2.000 PHI= 0.000 0 LOST IONS AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.5032 AVERAGE FINAL ENERGY 1.3427 STANDARD DEV: 0.0498 AVERAGE FINAL ANGP(X) 1.9503 STANDARD DEV: 2.0460 AVERAGE FINAL ANGP(Y) -0.1259 STANDARD DEV: 1.8714 AVERAGE FINAL THETA 2.6835 STANDARD DEV: 2.0787 generate ./motrack.txt this will take a few minutes program=flux7 # logfile is: motrack0.txt # flxfile is: motrack0.flx # input file: motrack0.inp keyword read:NLAYER keyword read:LATTICE keyword read:XYOUT keyword read:T0 keyword read:DEDX UNWEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:NTRACKS keyword read:ANGLES RANMAR initialized: 507283255 97 50 63 11 prelimi: bin-width: 31.4700012A, 20 zsteps, 10 z-periods prelimi: NBINF: 95 *DELZ= 2989.65015 PROGRAM FLUX V7.8 COMBIN.FIG:BCC100 Fri Feb 18 01:12:14 Using the ZBL - universal potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 0.15000 ATOMIC NUMBER: 2.00000 MASS NUMBER: 4.02600 LATTICE, LAYER 1 COMBIN.FIG:BCC100 1: ATOMIC NUMBER: 42.00000 MASS NUMBER: 95.50000 LATTICE CONSTANTS (ANGSTR: 3.14700 DEPTH STEP (ANGSTR): 1.57350 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 380.00000 2: 0.00000 1: SCREENING RADIUS: 0.13252 THERMAL VIBR. AMPL. U2: 0.08068 (DE/DX)V,L(eV/A): 10.00000 (DE/DX)V,P: 10.00000 1: CRITICAL ANGLE: 4.10167 ZZD(eV): 384.35947 XUN (ANGSTROM): 1.57350 YUN (ANGSTROM): 1.57350 BIN WIDTH X: 0.01574 BIN WIDTH Y: 0.01574 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 3000.00000 FWHM: 0.00000 MAXIMUM RANGE: 2989.65015 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 31.47000 DELZ (PLANES): 20.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.00000 VERTICAL: 0.00000 ANGLE HORIZ. - SCAN PLANE: 0.00000 Layer 1 thickness 2990. Angstr. 1 ANGLES 196 TRACKS ISEED= 1014566511 NUMBER OF NEIGHBOUR STRINGS = 6 SELECTED OPTIONS: 7: xy coordinates INCIDENT ANGLES: theta0 phi0 tilt theta phi 0.000 0.000 0.000 0.000 0.000 SCAN PLANE (FOR PHI= 0.000): 0.000 1.000 0.000 quitting, energy too small T= 10.0keV z= 2795. theta= 4.9 quitting, energy too small T= 10.0keV z= 2857. theta= 2.4 quitting, theta too large T= 14.5keV z= 2083. theta= 45.5 quitting, energy too small T= 10.0keV z= 2916. theta= 6.3 quitting, theta too large T= 20.1keV z= 1844. theta= 60.2 quitting, energy too small T= 10.0keV z= 2974. theta= 9.3 quitting, energy too small T= 10.0keV z= 1819. theta= 36.5 quitting, energy too small T= 10.0keV z= 2862. theta= 6.6 quitting, energy too small T= 9.9keV z= 2865. theta= 2.2 quitting, theta too large T= 92.4keV z= 898. theta= 73.6 186 ions accepted Fri Feb 18 01:12:15 ANGLE 1: THETA= 0.000 PHI= 0.000 10 LOST IONS IONS 'LOST' AT PLANE NUMBERS: 1776 1816 1324 1853 1172 1890 1156 1819 1821 571 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.0100 AVERAGE FINAL ENERGY 0.0593 STANDARD DEV: 0.0137 AVERAGE FINAL ANGP(X) -0.0170 STANDARD DEV: 0.6832 AVERAGE FINAL ANGP(Y) -0.1105 STANDARD DEV: 0.7240 AVERAGE FINAL THETA 0.7369 STANDARD DEV: 0.6785 graphics output [screen| file ]: FLUX text file: keyword read:NLAYER keyword read:LATTICE keyword read:XYOUT keyword read:T0 keyword read:DEDX UNWEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:NTRACKS keyword read:ANGLES change default scale? (Y or N) xmin, max, ymin, ymax: [current: -1.9 1.9 -1.9 1.9] The same scale for X and Y axes? (Y or N) PROGRAM FLUX V7.8 COMBIN.FIG:BCC100 Fri Feb 18 01:12:14 Using the ZBL - universal potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 0.15000 ATOMIC NUMBER: 2.00000 MASS NUMBER: 4.02600 LATTICE, LAYER 1 COMBIN.FIG:BCC100 1: ATOMIC NUMBER: 42.00000 MASS NUMBER: 95.50000 LATTICE CONSTANTS (ANGSTR: 3.14700 DEPTH STEP (ANGSTR): 1.57350 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 380.00000 2: 0.00000 1: SCREENING RADIUS: 0.13252 THERMAL VIBR. AMPL. U2: 0.08068 (DE/DX)V,L(eV/A): 10.00000 (DE/DX)V,P: 10.00000 1: CRITICAL ANGLE: 4.10167 ZZD(eV): 384.35947 XUN (ANGSTROM): 1.57350 YUN (ANGSTROM): 1.57350 BIN WIDTH X: 0.01574 BIN WIDTH Y: 0.01574 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 3000.00000 FWHM: 0.00000 MAXIMUM RANGE: 2989.65015 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 31.47000 DELZ (PLANES): 20.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.00000 VERTICAL: 0.00000 ANGLE HORIZ. - SCAN PLANE: 0.00000 Layer 1 thickness 2990. Angstr. 1 ANGLES 196 TRACKS ISEED= 1014566511 NUMBER OF NEIGHBOUR STRINGS = 6 SELECTED OPTIONS: 7: xy coordinates INCIDENT ANGLES: theta0 phi0 tilt theta phi 0.000 0.000 0.000 0.000 0.000 SCAN PLANE (FOR PHI= 0.000): 0.000 1.000 0.000 Output during each trajectory: '*xyz' x, y, z (in angstroms) each new track starts with 3 zeroes. Fri Feb 18 01:12:15 ANGLE 1: THETA= 0.000 PHI= 0.000 10 LOST IONS IONS 'LOST' AT PLANE NUMBERS: 1776 1816 1324 1853 1172 1890 1156 1819 1821 571 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.0100 AVERAGE FINAL ENERGY 0.0593 STANDARD DEV: 0.0137 AVERAGE FINAL ANGP(X) -0.0170 STANDARD DEV: 0.6832 AVERAGE FINAL ANGP(Y) -0.1105 STANDARD DEV: 0.7240 AVERAGE FINAL THETA 0.7369 STANDARD DEV: 0.6785 ==> Click mouse in PGPLOT Window <== graphics output [screen| file ]: PostScript file: FLUX text file: keyword read:NLAYER keyword read:LATTICE keyword read:XYOUT keyword read:T0 keyword read:DEDX UNWEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:NTRACKS keyword read:ANGLES change default scale? (Y or N) xmin, max, ymin, ymax: [current: -1.9 1.9 -1.9 1.9] The same scale for X and Y axes? (Y or N) PROGRAM FLUX V7.8 COMBIN.FIG:BCC100 Fri Feb 18 01:12:14 Using the ZBL - universal potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 0.15000 ATOMIC NUMBER: 2.00000 MASS NUMBER: 4.02600 LATTICE, LAYER 1 COMBIN.FIG:BCC100 1: ATOMIC NUMBER: 42.00000 MASS NUMBER: 95.50000 LATTICE CONSTANTS (ANGSTR: 3.14700 DEPTH STEP (ANGSTR): 1.57350 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 380.00000 2: 0.00000 1: SCREENING RADIUS: 0.13252 THERMAL VIBR. AMPL. U2: 0.08068 (DE/DX)V,L(eV/A): 10.00000 (DE/DX)V,P: 10.00000 1: CRITICAL ANGLE: 4.10167 ZZD(eV): 384.35947 XUN (ANGSTROM): 1.57350 YUN (ANGSTROM): 1.57350 BIN WIDTH X: 0.01574 BIN WIDTH Y: 0.01574 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 3000.00000 FWHM: 0.00000 MAXIMUM RANGE: 2989.65015 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 31.47000 DELZ (PLANES): 20.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.00000 VERTICAL: 0.00000 ANGLE HORIZ. - SCAN PLANE: 0.00000 Layer 1 thickness 2990. Angstr. 1 ANGLES 196 TRACKS ISEED= 1014566511 NUMBER OF NEIGHBOUR STRINGS = 6 SELECTED OPTIONS: 7: xy coordinates INCIDENT ANGLES: theta0 phi0 tilt theta phi 0.000 0.000 0.000 0.000 0.000 SCAN PLANE (FOR PHI= 0.000): 0.000 1.000 0.000 Output during each trajectory: '*xyz' x, y, z (in angstroms) each new track starts with 3 zeroes. Fri Feb 18 01:12:15 ANGLE 1: THETA= 0.000 PHI= 0.000 10 LOST IONS IONS 'LOST' AT PLANE NUMBERS: 1776 1816 1324 1853 1172 1890 1156 1819 1821 571 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.0100 AVERAGE FINAL ENERGY 0.0593 STANDARD DEV: 0.0137 AVERAGE FINAL ANGP(X) -0.0170 STANDARD DEV: 0.6832 AVERAGE FINAL ANGP(Y) -0.1105 STANDARD DEV: 0.7240 AVERAGE FINAL THETA 0.7369 STANDARD DEV: 0.6785 PGPLOT version v5.2.2 graphics output [screen| file | both ]: input file:./Mo100.flx OPTIONS:| end | list | yield| dE | dE/x | dE/dx| strag| Bohr | newf :SPECTRUM NR [0=ALL,-1=STOP, -2=restart] SPECTRUM NR [0=ALL,-1=STOP, -2=restart]: 0 1:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 0.00 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 46.8000 DEPTH: 223. AV. YIELD: 0.035 AV. dE/dX:109.319 STRAGGLING: 6.050 DEPTH: 456. AV. YIELD: 0.015 AV. dE/dX:100.890 STRAGGLING: 8.408 2:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 0.40 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 45.2100 DEPTH: 223. AV. YIELD: 0.038 AV. dE/dX:121.177 STRAGGLING: 5.931 DEPTH: 456. AV. YIELD: 0.020 AV. dE/dX: 95.329 STRAGGLING: 3.596 3:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 0.80 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 39.1600 DEPTH: 223. AV. YIELD: 0.065 AV. dE/dX: 93.420 STRAGGLING: 4.897 DEPTH: 456. AV. YIELD: 0.063 AV. dE/dX: 82.177 STRAGGLING: 8.300 4:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 1.20 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 40.4700 DEPTH: 223. AV. YIELD: 0.368 AV. dE/dX: 99.169 STRAGGLING: 6.077 DEPTH: 456. AV. YIELD: 0.394 AV. dE/dX: 81.736 STRAGGLING: 8.541 5:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 1.60 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 40.8300 DEPTH: 223. AV. YIELD: 0.545 AV. dE/dX: 89.288 STRAGGLING: 6.703 DEPTH: 456. AV. YIELD: 0.521 AV. dE/dX: 89.591 STRAGGLING: 7.621 6:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 2.00 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 39.3900 DEPTH: 223. AV. YIELD: 0.512 AV. dE/dX: 85.156 STRAGGLING: 4.331 DEPTH: 456. AV. YIELD: 0.627 AV. dE/dX: 89.503 STRAGGLING: 5.843 7:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 2.40 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 37.7900 DEPTH: 223. AV. YIELD: 0.460 AV. dE/dX: 79.182 STRAGGLING: 3.762 DEPTH: 456. AV. YIELD: 0.438 AV. dE/dX: 87.517 STRAGGLING: 6.230 8:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 2.80 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 35.8500 DEPTH: 223. AV. YIELD: 0.409 AV. dE/dX: 77.970 STRAGGLING: 3.228 DEPTH: 456. AV. YIELD: 0.438 AV. dE/dX: 79.661 STRAGGLING: 4.400 9:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 3.20 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 34.5400 DEPTH: 223. AV. YIELD: 0.370 AV. dE/dX: 76.802 STRAGGLING: 3.460 DEPTH: 456. AV. YIELD: 0.390 AV. dE/dX: 76.263 STRAGGLING: 4.289 10:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 3.60 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 34.9200 DEPTH: 223. AV. YIELD: 0.335 AV. dE/dX: 76.937 STRAGGLING: 3.035 DEPTH: 456. AV. YIELD: 0.351 AV. dE/dX: 77.675 STRAGGLING: 4.038 11:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 4.00 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 34.0100 DEPTH: 223. AV. YIELD: 0.320 AV. dE/dX: 74.467 STRAGGLING: 2.512 DEPTH: 456. AV. YIELD: 0.330 AV. dE/dX: 73.968 STRAGGLING: 3.377 12:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 4.40 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 34.2200 DEPTH: 223. AV. YIELD: 0.296 AV. dE/dX: 74.332 STRAGGLING: 2.542 DEPTH: 456. AV. YIELD: 0.311 AV. dE/dX: 76.219 STRAGGLING: 3.383 13:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 5.00 17.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 31.3700 DEPTH: 223. AV. YIELD: 0.618 AV. dE/dX: 66.786 STRAGGLING: 2.530 DEPTH: 456. AV. YIELD: 0.659 AV. dE/dX: 70.658 STRAGGLING: 4.067 ********* END OF FILE ****************** OPTIONS:| end | list | yield| dE | dE/x | dE/dx| strag| Bohr | newf : VERTICAL AXIS: YMIN,YMAX(0,0=auto) YMIN,YMAX(0,0=auto): 0.0000 2.0000 SPECTRUM NR [0=ALL,-1=STOP, -2=restart] SPECTRUM NR [0=ALL,-1=STOP, -2=restart]: 1 1:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 0.00 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 46.8000 DEPTH: 223. AV. YIELD: 0.035 AV. dE/dX:109.319 STRAGGLING: 6.050 DEPTH: 456. AV. YIELD: 0.015 AV. dE/dX:100.890 STRAGGLING: 8.408 0=skip, 1=same frame, 2=new frame, 3=xport, -1= stop ,-2=restart 0=skip, 1=same frame, 2=new frame, 3=xport, -1= stop ,-2=restart: 2 NSMOOTH NSMOOTH: 0 -1=symbols, 0=line, +n=symbols+line: -1=symbols, 0=line, +n=symbols+line:: -1 SPECTRUM NR [0=ALL,-1=STOP, -2=restart] SPECTRUM NR [0=ALL,-1=STOP, -2=restart]: 4 4:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 1.20 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 40.4700 DEPTH: 223. AV. YIELD: 0.368 AV. dE/dX: 99.169 STRAGGLING: 6.077 DEPTH: 456. AV. YIELD: 0.394 AV. dE/dX: 81.736 STRAGGLING: 8.541 0=skip, 1=same frame, 2=new frame, 3=xport, -1= stop ,-2=restart 0=skip, 1=same frame, 2=new frame, 3=xport, -1= stop ,-2=restart: 1 NSMOOTH NSMOOTH: 1 -1=symbols, 0=line, +n=symbols+line: -1=symbols, 0=line, +n=symbols+line:: 0 SPECTRUM NR [0=ALL,-1=STOP, -2=restart] SPECTRUM NR [0=ALL,-1=STOP, -2=restart]: 11 11:FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12: E= 1.5MeV 19881 TRACKS TH,PH= 4.00 0.00 MAX.DEPTH= 459. ANGSTR Z1: 2. Z2:42. NDELZ: 4 UD: 1.574 XUN,YUN: 1.574 1.574 TEMP:295. atom species 1..1, DAV( 72)= 34.0100 DEPTH: 223. AV. YIELD: 0.320 AV. dE/dX: 74.467 STRAGGLING: 2.512 DEPTH: 456. AV. YIELD: 0.330 AV. dE/dX: 73.968 STRAGGLING: 3.377 0=skip, 1=same frame, 2=new frame, 3=xport, -1= stop ,-2=restart 0=skip, 1=same frame, 2=new frame, 3=xport, -1= stop ,-2=restart: 1 NSMOOTH NSMOOTH: 1 -1=symbols, 0=line, +n=symbols+line: -1=symbols, 0=line, +n=symbols+line:: 1 SPECTRUM NR [0=ALL,-1=STOP, -2=restart] SPECTRUM NR [0=ALL,-1=STOP, -2=restart]: -1 **************************************** SPECIFY FLUX FILE: SPECIFY YIMP FILE: PRAAK VERSION V7.8 FLUX V7.8 COMBIN.FIG:bcc100 T= 295.0 E= 1.500 ZSTEP= 6.3 DEPTH INTERVAL (ANGSTROM). ZFIRST,ZLAST: IS THIS DEPTH ALONG AXIS (0) OR ALONG BEAM DIRECTION (1)? FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12:09:45 TEMP: 295.0 ENERGY: 1.500 DEPTH: 0.0.. 402.8 ANGSTROM. I1,I2: 0 63 ATOM SPECIES: 1 Theta= 0.00 IFIRST,ILAST= 0 63 Theta= 2.40 IFIRST,ILAST= 0 62 DEPTH INTERVAL (ANGSTROM). ZFIRST,ZLAST: generate ./gaptrack.txt this will take a few minutes program=flux7 # logfile is: gaptrack.txt # flxfile is: gaptrack.flx # input file: gaptrack.inp keyword read:NLAYER keyword read:LATTICE keyword read:T0 keyword read:DEDX WEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:INTERFACE keyword read:BEAM DIVERGENCE keyword read:NTRACKS keyword read:NBIN keyword read:XYOUT keyword read:ANGLES keyword read:EOI RANMAR initialized: 199946641 39 99 129 37 prelimi: bin-width: 73.2343521A, 38 zsteps, 19 z-periods prelimi: NBINF: 54 *DELZ= 3954.65503 PROGRAM FLUX V7.8 COMBIN.FIG:GAAS110 Fri Feb 18 01:12:21 Using the ZBL - universal potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 1.20000 ATOMIC NUMBER: 2.00000 MASS NUMBER: 4.00260 LATTICE, LAYER 1 COMBIN.FIG:GAAS110 1: ATOMIC NUMBER: 31.00000 MASS NUMBER: 70.00000 2: ATOMIC NUMBER: 16.60000 MASS NUMBER: 35.00000 LATTICE CONSTANTS (ANGSTR: 5.45100 DEPTH STEP (ANGSTR): 1.92722 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 505.00000 2: 505.00000 1: SCREENING RADIUS: 0.13878 THERMAL VIBR. AMPL. U2: 0.07204 2: SCREENING RADIUS: 0.15206 THERMAL VIBR. AMPL. U2: 0.10188 (DE/DX)V,L(eV/A): 5.00000 (DE/DX)V,P: 5.00000 1: CRITICAL ANGLE: 1.12574 ZZD(eV): 231.62503 2: CRITICAL ANGLE: 0.82378 ZZD(eV): 124.03147 XUN (ANGSTROM): 2.72550 YUN (ANGSTROM): 1.92722 BIN WIDTH X: 0.02290 BIN WIDTH Y: 0.02294 LATTICE, LAYER 2 COMBIN.FIG:GAAS110 1: ATOMIC NUMBER: 31.00000 MASS NUMBER: 70.00000 2: ATOMIC NUMBER: 15.00000 MASS NUMBER: 31.00000 LATTICE CONSTANTS (ANGSTR: 5.45100 DEPTH STEP (ANGSTR): 1.92722 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 505.00000 2: 505.00000 1: SCREENING RADIUS: 0.13878 THERMAL VIBR. AMPL. U2: 0.07204 2: SCREENING RADIUS: 0.15426 THERMAL VIBR. AMPL. U2: 0.10826 (DE/DX)V,L(eV/A): 5.00000 (DE/DX)V,P: 5.00000 1: CRITICAL ANGLE: 1.12574 ZZD(eV): 231.62503 2: CRITICAL ANGLE: 0.78308 ZZD(eV): 112.07663 XUN (ANGSTROM): 2.72550 YUN (ANGSTROM): 1.92722 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 3946.00000 FWHM: 0.00000 MAXIMUM RANGE: 3954.65503 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 73.23435 DELZ (PLANES): 38.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT ATOM SPECIES 2 CROSS SECTION NOT TAKEN INTO ACCOUNT LAYER 2 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT ATOM SPECIES 2 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.01000 VERTICAL: 0.01000 ANGLE HORIZ. - SCAN PLANE: 0.00000 INTERFACE AT DEPTH: 478.00000 WIDTH (ANGSTROM): 0.00000 ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 -0.00200 0.00000 0.00200 1.00000 TRANSLATION VECTOR (Angstrom): 0.00000 0.00000 0.00000 INTERFACE AT DEPTH: 478.00000 WIDTH (ANGSTROM): 0.00000 ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00200 0.00000 -0.00200 1.00000 TRANSLATION VECTOR (Angstrom): 0.00000 0.00000 0.00000 Layer 1 thickness 478. Angstr. Layer 2 thickness 478. Angstr. 1 ANGLES 204 TRACKS ISEED= -199946641 NUMBER OF NEIGHBOUR STRINGS = 3 3 3 3 SELECTED OPTIONS: 7: xy coordinates INCIDENT ANGLES: theta0 phi0 tilt theta phi 5.500 0.600 0.000 5.500 0.600 SCAN PLANE (FOR PHI= 0.600): 0.015 1.000 -1.000 204 ions accepted Fri Feb 18 01:12:23 ANGLE 1: THETA= 5.500 PHI= 0.600 0 LOST IONS AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.3262 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 2 1: 0.3226 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 2: 0.3271 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 2 2: 0.3492 AVERAGE FINAL ENERGY 1.0500 STANDARD DEV: 0.0123 AVERAGE FINAL ANGP(X) 5.4189 STANDARD DEV: 1.1636 AVERAGE FINAL ANGP(Y) -0.0961 STANDARD DEV: 1.2226 AVERAGE FINAL THETA 5.5788 STANDARD DEV: 1.0996 graphics output [screen| file ]: FLUX text file: keyword read:NLAYER keyword read:LATTICE keyword read:T0 keyword read:DEDX WEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:INTERFACE keyword read:BEAM DIVERGENCE keyword read:NTRACKS keyword read:NBIN keyword read:XYOUT keyword read:ANGLES keyword read:EOI change default scale? ymin, ymax, zmax: [current: -2.3 2.3 3946.] PROGRAM FLUX V7.8 COMBIN.FIG:GAAS110 Fri Feb 18 01:12:21 Using the ZBL - universal potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 1.20000 ATOMIC NUMBER: 2.00000 MASS NUMBER: 4.00260 LATTICE, LAYER 1 COMBIN.FIG:GAAS110 1: ATOMIC NUMBER: 31.00000 MASS NUMBER: 70.00000 2: ATOMIC NUMBER: 16.60000 MASS NUMBER: 35.00000 LATTICE CONSTANTS (ANGSTR: 5.45100 DEPTH STEP (ANGSTR): 1.92722 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 505.00000 2: 505.00000 1: SCREENING RADIUS: 0.13878 THERMAL VIBR. AMPL. U2: 0.07204 2: SCREENING RADIUS: 0.15206 THERMAL VIBR. AMPL. U2: 0.10188 (DE/DX)V,L(eV/A): 5.00000 (DE/DX)V,P: 5.00000 1: CRITICAL ANGLE: 1.12574 ZZD(eV): 231.62503 2: CRITICAL ANGLE: 0.82378 ZZD(eV): 124.03147 XUN (ANGSTROM): 2.72550 YUN (ANGSTROM): 1.92722 BIN WIDTH X: 0.02290 BIN WIDTH Y: 0.02294 LATTICE, LAYER 2 COMBIN.FIG:GAAS110 1: ATOMIC NUMBER: 31.00000 MASS NUMBER: 70.00000 2: ATOMIC NUMBER: 15.00000 MASS NUMBER: 31.00000 LATTICE CONSTANTS (ANGSTR: 5.45100 DEPTH STEP (ANGSTR): 1.92722 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 505.00000 2: 505.00000 1: SCREENING RADIUS: 0.13878 THERMAL VIBR. AMPL. U2: 0.07204 2: SCREENING RADIUS: 0.15426 THERMAL VIBR. AMPL. U2: 0.10826 (DE/DX)V,L(eV/A): 5.00000 (DE/DX)V,P: 5.00000 1: CRITICAL ANGLE: 1.12574 ZZD(eV): 231.62503 2: CRITICAL ANGLE: 0.78308 ZZD(eV): 112.07663 XUN (ANGSTROM): 2.72550 YUN (ANGSTROM): 1.92722 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 3946.00000 FWHM: 0.00000 MAXIMUM RANGE: 3954.65503 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 73.23435 DELZ (PLANES): 38.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT ATOM SPECIES 2 CROSS SECTION NOT TAKEN INTO ACCOUNT LAYER 2 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT ATOM SPECIES 2 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.01000 VERTICAL: 0.01000 ANGLE HORIZ. - SCAN PLANE: 0.00000 INTERFACE AT DEPTH: 478.00000 WIDTH (ANGSTROM): 0.00000 ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 -0.00200 0.00000 0.00200 1.00000 TRANSLATION VECTOR (Angstrom): 0.00000 0.00000 0.00000 INTERFACE AT DEPTH: 478.00000 WIDTH (ANGSTROM): 0.00000 ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00200 0.00000 -0.00200 1.00000 TRANSLATION VECTOR (Angstrom): 0.00000 0.00000 0.00000 Layer 1 thickness 478. Angstr. Layer 2 thickness 478. Angstr. 1 ANGLES 204 TRACKS ISEED= -199946641 NUMBER OF NEIGHBOUR STRINGS = 3 3 3 3 SELECTED OPTIONS: 7: xy coordinates INCIDENT ANGLES: theta0 phi0 tilt theta phi 5.500 0.600 0.000 5.500 0.600 SCAN PLANE (FOR PHI= 0.600): 0.015 1.000 -1.000 Output during each trajectory: '*xyz' x, y, z (in angstroms) each new track starts with 3 zeroes. Fri Feb 18 01:12:23 ANGLE 1: THETA= 5.500 PHI= 0.600 0 LOST IONS AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.3262 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 2 1: 0.3226 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 2: 0.3271 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 2 2: 0.3492 AVERAGE FINAL ENERGY 1.0500 STANDARD DEV: 0.0123 AVERAGE FINAL ANGP(X) 5.4189 STANDARD DEV: 1.1636 AVERAGE FINAL ANGP(Y) -0.0961 STANDARD DEV: 1.2226 AVERAGE FINAL THETA 5.5788 STANDARD DEV: 1.0996 ==> Click mouse in PGPLOT Window <== graphics output [screen| file ]: FLUX text file: keyword read:NLAYER keyword read:LATTICE keyword read:T0 keyword read:DEDX WEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:INTERFACE keyword read:BEAM DIVERGENCE keyword read:NTRACKS keyword read:NBIN keyword read:XYOUT keyword read:ANGLES keyword read:EOI change default scale? ymin, ymax, zmax: [current: -2.3 2.3 3946.] PROGRAM FLUX V7.8 COMBIN.FIG:GAAS110 Fri Feb 18 01:12:21 Using the ZBL - universal potential INCIDENT PARTICLE (ION BEAM CHANNELING VERSION) ENERGY (MeV): 1.20000 ATOMIC NUMBER: 2.00000 MASS NUMBER: 4.00260 LATTICE, LAYER 1 COMBIN.FIG:GAAS110 1: ATOMIC NUMBER: 31.00000 MASS NUMBER: 70.00000 2: ATOMIC NUMBER: 16.60000 MASS NUMBER: 35.00000 LATTICE CONSTANTS (ANGSTR: 5.45100 DEPTH STEP (ANGSTR): 1.92722 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 505.00000 2: 505.00000 1: SCREENING RADIUS: 0.13878 THERMAL VIBR. AMPL. U2: 0.07204 2: SCREENING RADIUS: 0.15206 THERMAL VIBR. AMPL. U2: 0.10188 (DE/DX)V,L(eV/A): 5.00000 (DE/DX)V,P: 5.00000 1: CRITICAL ANGLE: 1.12574 ZZD(eV): 231.62503 2: CRITICAL ANGLE: 0.82378 ZZD(eV): 124.03147 XUN (ANGSTROM): 2.72550 YUN (ANGSTROM): 1.92722 BIN WIDTH X: 0.02290 BIN WIDTH Y: 0.02294 LATTICE, LAYER 2 COMBIN.FIG:GAAS110 1: ATOMIC NUMBER: 31.00000 MASS NUMBER: 70.00000 2: ATOMIC NUMBER: 15.00000 MASS NUMBER: 31.00000 LATTICE CONSTANTS (ANGSTR: 5.45100 DEPTH STEP (ANGSTR): 1.92722 TEMPERATURE: 295.00000 DEBYE TEMPERATURE, 1: 505.00000 2: 505.00000 1: SCREENING RADIUS: 0.13878 THERMAL VIBR. AMPL. U2: 0.07204 2: SCREENING RADIUS: 0.15426 THERMAL VIBR. AMPL. U2: 0.10826 (DE/DX)V,L(eV/A): 5.00000 (DE/DX)V,P: 5.00000 1: CRITICAL ANGLE: 1.12574 ZZD(eV): 231.62503 2: CRITICAL ANGLE: 0.78308 ZZD(eV): 112.07663 XUN (ANGSTROM): 2.72550 YUN (ANGSTROM): 1.92722 max angle: 45.00000 IMPURITY DISTRIBUTION MAXIMUM (ANGSTR): 3946.00000 FWHM: 0.00000 MAXIMUM RANGE: 3954.65503 DEPTH DISTRIBUTION UNIFORM IMPURITY CROSS SECTION NOT TAKEN INTO ACCOUNT CLOSE ENCOUNTER YIELD DELZ (ANGSTR.): 73.23435 DELZ (PLANES): 38.00000 LAYER 1 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT ATOM SPECIES 2 CROSS SECTION NOT TAKEN INTO ACCOUNT LAYER 2 ATOM SPECIES 1 CROSS SECTION NOT TAKEN INTO ACCOUNT ATOM SPECIES 2 CROSS SECTION NOT TAKEN INTO ACCOUNT BEAM DIVERGENCE S.D. HORIZONTAL: 0.01000 VERTICAL: 0.01000 ANGLE HORIZ. - SCAN PLANE: 0.00000 INTERFACE AT DEPTH: 478.00000 WIDTH (ANGSTROM): 0.00000 ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 -0.00200 0.00000 0.00200 1.00000 TRANSLATION VECTOR (Angstrom): 0.00000 0.00000 0.00000 INTERFACE AT DEPTH: 478.00000 WIDTH (ANGSTROM): 0.00000 ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00200 0.00000 -0.00200 1.00000 TRANSLATION VECTOR (Angstrom): 0.00000 0.00000 0.00000 Layer 1 thickness 478. Angstr. Layer 2 thickness 478. Angstr. 1 ANGLES 204 TRACKS ISEED= -199946641 NUMBER OF NEIGHBOUR STRINGS = 3 3 3 3 SELECTED OPTIONS: 7: xy coordinates INCIDENT ANGLES: theta0 phi0 tilt theta phi 5.500 0.600 0.000 5.500 0.600 SCAN PLANE (FOR PHI= 0.600): 0.015 1.000 -1.000 Output during each trajectory: '*xyz' x, y, z (in angstroms) each new track starts with 3 zeroes. Fri Feb 18 01:12:23 ANGLE 1: THETA= 5.500 PHI= 0.600 0 LOST IONS AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 1: 0.3262 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 2 1: 0.3226 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 1 2: 0.3271 AVERAGE CLOSE ENCOUNTER PROBABILITY OF ATOMS 2 2: 0.3492 AVERAGE FINAL ENERGY 1.0500 STANDARD DEV: 0.0123 AVERAGE FINAL ANGP(X) 5.4189 STANDARD DEV: 1.1636 AVERAGE FINAL ANGP(Y) -0.0961 STANDARD DEV: 1.2226 AVERAGE FINAL THETA 5.5788 STANDARD DEV: 1.0996 ==> Click mouse in PGPLOT Window <== specify flux file: specify output file: COMFIG NAME (e.g. GAAS100): PROGRAM : YIMP V7.8 COMBIN.FIG:BCC100 projected atom positions in units XUN,YUN and occupations X= 0.0000 Y= 0.0000 N(1)= 1 N(2)= 0 X= 1.0000 Y= 1.0000 N(1)= 1 N(2)= 0 A(impurity),DEBYE [or -U1] A(impurity),DEBYE [or -U1]: 56.000 505.00 NSITES,NFAC NSITES,NFAC: 8 9 ANGSTR=0,XYUN=1,(R,PHI)=2: ANGSTR=0,XYUN=1,(R,PHI)=2:: 1 X0,Y0,DX,DY,WEIGHTX0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 -0.50000 -0.50000 1.0000 X0,Y0,DX,DY,WEIGHTX0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 0.50000 0.50000 1.0000 X0,Y0,DX,DY,WEIGHTX0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 0.50000 -0.50000 1.0000 X0,Y0,DX,DY,WEIGHTX0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 -0.50000 0.50000 1.0000 X0,Y0,DX,DY,WEIGHTX0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 -0.50000 -0.50000 1.0000 X0,Y0,DX,DY,WEIGHTX0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 0.50000 0.50000 1.0000 X0,Y0,DX,DY,WEIGHTX0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 0.50000 -0.50000 1.0000 X0,Y0,DX,DY,WEIGHTX0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 -0.50000 0.50000 1.0000 FACTOR FACTOR: 0.0000 INPUT FROM: FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12:09:45 PROJECTILE: E= 1.500 Z= 2.000 LATTICE : Z= 42.000 XUN= 1.57350 YUN= 1.57350 ANGSTR. IMPURITY : A= 56.0 DEBYETEMP= 505.000 DEPTH (ANGSTR)= 460.0 FWHM= 0.0 TEMPERATURE = 295.00 U1 = 0.05696 ******************** FACTOR = 0.000 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 1.57350 1.57350 1.00000 1.57350 1.57350 1.00000 1.57350 1.57350 1.00000 1.57350 1.57350 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.02438 295. 19881 0.400 0.000 0.02840 295. 19881 0.800 0.000 0.06350 295. 19881 1.200 0.000 0.37508 295. 19881 1.600 0.000 0.52247 295. 19881 2.000 0.000 0.55671 295. 19881 2.400 0.000 0.43788 295. 19881 2.800 0.000 0.41171 295. 19881 3.200 0.000 0.36783 295. 19881 3.600 0.000 0.33388 295. 19881 4.000 0.000 0.31490 295. 19881 4.400 0.000 0.29839 295. 19881 5.000 17.000 0.62256 FACTOR FACTOR: 0.12500 ******************** FACTOR = 0.125 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.09834 -0.09834 1.00000 0.09834 0.09834 1.00000 0.09834 -0.09834 1.00000 -0.09834 0.09834 1.00000 1.47516 1.47516 1.00000 1.67184 1.67184 1.00000 1.67184 1.47516 1.00000 1.47516 1.67184 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.04844 295. 19881 0.400 0.000 0.06330 295. 19881 0.800 0.000 0.31841 295. 19881 1.200 0.000 0.66529 295. 19881 1.600 0.000 0.57897 295. 19881 2.000 0.000 0.54989 295. 19881 2.400 0.000 0.46418 295. 19881 2.800 0.000 0.42574 295. 19881 3.200 0.000 0.38969 295. 19881 3.600 0.000 0.36560 295. 19881 4.000 0.000 0.35030 295. 19881 4.400 0.000 0.33728 295. 19881 5.000 17.000 0.70662 FACTOR FACTOR: 0.25000 ******************** FACTOR = 0.250 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.19669 -0.19669 1.00000 0.19669 0.19669 1.00000 0.19669 -0.19669 1.00000 -0.19669 0.19669 1.00000 1.37681 1.37681 1.00000 1.77019 1.77019 1.00000 1.77019 1.37681 1.00000 1.37681 1.77019 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.12170 295. 19881 0.400 0.000 0.23794 295. 19881 0.800 0.000 0.83784 295. 19881 1.200 0.000 0.74737 295. 19881 1.600 0.000 0.68295 295. 19881 2.000 0.000 0.59887 295. 19881 2.400 0.000 0.55436 295. 19881 2.800 0.000 0.50311 295. 19881 3.200 0.000 0.48026 295. 19881 3.600 0.000 0.46955 295. 19881 4.000 0.000 0.46387 295. 19881 4.400 0.000 0.46350 295. 19881 5.000 17.000 0.93026 FACTOR FACTOR: 0.37500 ******************** FACTOR = 0.375 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.29503 -0.29503 1.00000 0.29503 0.29503 1.00000 0.29503 -0.29503 1.00000 -0.29503 0.29503 1.00000 1.27847 1.27847 1.00000 1.86853 1.86853 1.00000 1.86853 1.27847 1.00000 1.27847 1.86853 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.21058 295. 19881 0.400 0.000 0.90547 295. 19881 0.800 0.000 0.84874 295. 19881 1.200 0.000 0.81892 295. 19881 1.600 0.000 0.83722 295. 19881 2.000 0.000 0.73209 295. 19881 2.400 0.000 0.67685 295. 19881 2.800 0.000 0.65169 295. 19881 3.200 0.000 0.64836 295. 19881 3.600 0.000 0.65846 295. 19881 4.000 0.000 0.66636 295. 19881 4.400 0.000 0.66924 295. 19881 5.000 17.000 1.09911 FACTOR FACTOR: 0.50000 ******************** FACTOR = 0.500 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.39338 -0.39338 1.00000 0.39338 0.39338 1.00000 0.39338 -0.39338 1.00000 -0.39338 0.39338 1.00000 1.18012 1.18012 1.00000 1.96688 1.96688 1.00000 1.96688 1.18012 1.00000 1.18012 1.96688 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.34094 295. 19881 0.400 0.000 1.41153 295. 19881 0.800 0.000 0.97171 295. 19881 1.200 0.000 1.01583 295. 19881 1.600 0.000 0.97846 295. 19881 2.000 0.000 0.89009 295. 19881 2.400 0.000 0.87497 295. 19881 2.800 0.000 0.89703 295. 19881 3.200 0.000 0.92944 295. 19881 3.600 0.000 0.93891 295. 19881 4.000 0.000 0.94161 295. 19881 4.400 0.000 0.94302 295. 19881 5.000 17.000 1.19357 FACTOR FACTOR: 0.62500 ******************** FACTOR = 0.625 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.49172 -0.49172 1.00000 0.49172 0.49172 1.00000 0.49172 -0.49172 1.00000 -0.49172 0.49172 1.00000 1.08178 1.08178 1.00000 2.06522 2.06522 1.00000 2.06522 1.08178 1.00000 1.08178 2.06522 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.52370 295. 19881 0.400 0.000 1.22149 295. 19881 0.800 0.000 1.17335 295. 19881 1.200 0.000 1.28960 295. 19881 1.600 0.000 1.16459 295. 19881 2.000 0.000 1.14221 295. 19881 2.400 0.000 1.19263 295. 19881 2.800 0.000 1.22281 295. 19881 3.200 0.000 1.23402 295. 19881 3.600 0.000 1.23382 295. 19881 4.000 0.000 1.22911 295. 19881 4.400 0.000 1.23790 295. 19881 5.000 17.000 1.29360 FACTOR FACTOR: 0.75000 ******************** FACTOR = 0.750 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.59006 -0.59006 1.00000 0.59006 0.59006 1.00000 0.59006 -0.59006 1.00000 -0.59006 0.59006 1.00000 0.98344 0.98344 1.00000 2.16356 2.16356 1.00000 2.16356 0.98344 1.00000 0.98344 2.16356 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.82291 295. 19881 0.400 0.000 1.04498 295. 19881 0.800 0.000 1.46111 295. 19881 1.200 0.000 1.54170 295. 19881 1.600 0.000 1.44882 295. 19881 2.000 0.000 1.51346 295. 19881 2.400 0.000 1.54655 295. 19881 2.800 0.000 1.52722 295. 19881 3.200 0.000 1.52076 295. 19881 3.600 0.000 1.52806 295. 19881 4.000 0.000 1.52408 295. 19881 4.400 0.000 1.52766 295. 19881 5.000 17.000 1.20953 FACTOR FACTOR: 0.87500 ******************** FACTOR = 0.875 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.68841 -0.68841 1.00000 0.68841 0.68841 1.00000 0.68841 -0.68841 1.00000 -0.68841 0.68841 1.00000 0.88509 0.88509 1.00000 2.26191 2.26191 1.00000 2.26191 0.88509 1.00000 0.88509 2.26191 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.19658 295. 19881 0.400 0.000 0.93075 295. 19881 0.800 0.000 1.75000 295. 19881 1.200 0.000 1.73406 295. 19881 1.600 0.000 1.77605 295. 19881 2.000 0.000 1.80525 295. 19881 2.400 0.000 1.79887 295. 19881 2.800 0.000 1.79274 295. 19881 3.200 0.000 1.79302 295. 19881 3.600 0.000 1.78410 295. 19881 4.000 0.000 1.79152 295. 19881 4.400 0.000 1.78511 295. 19881 5.000 17.000 0.95892 FACTOR FACTOR: 1.0000 ******************** FACTOR = 1.000 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.78675 -0.78675 1.00000 0.78675 0.78675 1.00000 0.78675 -0.78675 1.00000 -0.78675 0.78675 1.00000 0.78675 0.78675 1.00000 2.36025 2.36025 1.00000 2.36025 0.78675 1.00000 0.78675 2.36025 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.37990 295. 19881 0.400 0.000 0.88436 295. 19881 0.800 0.000 1.87551 295. 19881 1.200 0.000 1.82053 295. 19881 1.600 0.000 1.93223 295. 19881 2.000 0.000 1.90226 295. 19881 2.400 0.000 1.89642 295. 19881 2.800 0.000 1.90231 295. 19881 3.200 0.000 1.90071 295. 19881 3.600 0.000 1.89524 295. 19881 4.000 0.000 1.90479 295. 19881 4.400 0.000 1.89085 295. 19881 5.000 17.000 0.85165 A(impurity),DEBYE [or -U1] A(impurity),DEBYE [or -U1]: 56.000 505.00 NSITES,NFAC: 10 21 ANGSTR=0,XYUN=1,(R,PHI)=2:: 1 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 0.0000 0.0000 2.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 -1.0000 0.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 1.0000 0.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 0.0000 -1.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 0.0000 1.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 0.0000 0.0000 2.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 -1.0000 0.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 1.0000 0.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 0.0000 -1.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 0.0000 1.0000 1.0000 FACTOR FACTOR: 0.0000 INPUT FROM: FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12:09:45 PROJECTILE: E= 1.500 Z= 2.000 LATTICE : Z= 42.000 XUN= 1.57350 YUN= 1.57350 ANGSTR. IMPURITY : A= 56.0 DEBYETEMP= 505.000 DEPTH (ANGSTR)= 460.0 FWHM= 0.0 TEMPERATURE = 295.00 U1 = 0.05696 ******************** FACTOR = 0.000 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 1.57350 1.57350 2.00000 1.57350 1.57350 1.00000 1.57350 1.57350 1.00000 1.57350 1.57350 1.00000 1.57350 1.57350 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.02438 295. 19881 0.400 0.000 0.02840 295. 19881 0.800 0.000 0.06350 295. 19881 1.200 0.000 0.37509 295. 19881 1.600 0.000 0.52247 295. 19881 2.000 0.000 0.55671 295. 19881 2.400 0.000 0.43788 295. 19881 2.800 0.000 0.41171 295. 19881 3.200 0.000 0.36783 295. 19881 3.600 0.000 0.33388 295. 19881 4.000 0.000 0.31490 295. 19881 4.400 0.000 0.29839 295. 19881 5.000 17.000 0.62256 FACTOR FACTOR: 0.50000E-01 ******************** FACTOR = 0.050 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -0.07868 0.00000 1.00000 0.07868 0.00000 1.00000 0.00000 -0.07868 1.00000 0.00000 0.07868 1.00000 1.57350 1.57350 2.00000 1.49483 1.57350 1.00000 1.65218 1.57350 1.00000 1.57350 1.49483 1.00000 1.57350 1.65218 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.02977 295. 19881 0.400 0.000 0.03527 295. 19881 0.800 0.000 0.10756 295. 19881 1.200 0.000 0.46919 295. 19881 1.600 0.000 0.54204 295. 19881 2.000 0.000 0.55351 295. 19881 2.400 0.000 0.44137 295. 19881 2.800 0.000 0.41205 295. 19881 3.200 0.000 0.37037 295. 19881 3.600 0.000 0.33939 295. 19881 4.000 0.000 0.32139 295. 19881 4.400 0.000 0.30571 295. 19881 5.000 17.000 0.63957 FACTOR FACTOR: 0.10000 ******************** FACTOR = 0.100 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -0.15735 0.00000 1.00000 0.15735 0.00000 1.00000 0.00000 -0.15735 1.00000 0.00000 0.15735 1.00000 1.57350 1.57350 2.00000 1.41615 1.57350 1.00000 1.73085 1.57350 1.00000 1.57350 1.41615 1.00000 1.57350 1.73085 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.04572 295. 19881 0.400 0.000 0.05955 295. 19881 0.800 0.000 0.27696 295. 19881 1.200 0.000 0.62120 295. 19881 1.600 0.000 0.57792 295. 19881 2.000 0.000 0.54236 295. 19881 2.400 0.000 0.44853 295. 19881 2.800 0.000 0.41429 295. 19881 3.200 0.000 0.37904 295. 19881 3.600 0.000 0.35468 295. 19881 4.000 0.000 0.33938 295. 19881 4.400 0.000 0.32831 295. 19881 5.000 17.000 0.69305 FACTOR FACTOR: 0.15000 ******************** FACTOR = 0.150 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -0.23603 0.00000 1.00000 0.23603 0.00000 1.00000 0.00000 -0.23603 1.00000 0.00000 0.23603 1.00000 1.57350 1.57350 2.00000 1.33748 1.57350 1.00000 1.80953 1.57350 1.00000 1.57350 1.33748 1.00000 1.57350 1.80953 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.07093 295. 19881 0.400 0.000 0.11224 295. 19881 0.800 0.000 0.50840 295. 19881 1.200 0.000 0.69797 295. 19881 1.600 0.000 0.59991 295. 19881 2.000 0.000 0.53872 295. 19881 2.400 0.000 0.45587 295. 19881 2.800 0.000 0.42881 295. 19881 3.200 0.000 0.40048 295. 19881 3.600 0.000 0.38363 295. 19881 4.000 0.000 0.37434 295. 19881 4.400 0.000 0.36783 295. 19881 5.000 17.000 0.77072 FACTOR FACTOR: 0.20000 ******************** FACTOR = 0.200 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -0.31470 0.00000 1.00000 0.31470 0.00000 1.00000 0.00000 -0.31470 1.00000 0.00000 0.31470 1.00000 1.57350 1.57350 2.00000 1.25880 1.57350 1.00000 1.88820 1.57350 1.00000 1.57350 1.25880 1.00000 1.57350 1.88820 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.10036 295. 19881 0.400 0.000 0.22839 295. 19881 0.800 0.000 0.67712 295. 19881 1.200 0.000 0.69517 295. 19881 1.600 0.000 0.60176 295. 19881 2.000 0.000 0.55982 295. 19881 2.400 0.000 0.47764 295. 19881 2.800 0.000 0.46479 295. 19881 3.200 0.000 0.44703 295. 19881 3.600 0.000 0.43776 295. 19881 4.000 0.000 0.43112 295. 19881 4.400 0.000 0.42586 295. 19881 5.000 17.000 0.84120 FACTOR FACTOR: 0.25000 ******************** FACTOR = 0.250 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -0.39338 0.00000 1.00000 0.39338 0.00000 1.00000 0.00000 -0.39338 1.00000 0.00000 0.39338 1.00000 1.57350 1.57350 2.00000 1.18012 1.57350 1.00000 1.96688 1.57350 1.00000 1.57350 1.18012 1.00000 1.57350 1.96688 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.13369 295. 19881 0.400 0.000 0.45093 295. 19881 0.800 0.000 0.79515 295. 19881 1.200 0.000 0.67489 295. 19881 1.600 0.000 0.60691 295. 19881 2.000 0.000 0.59492 295. 19881 2.400 0.000 0.52708 295. 19881 2.800 0.000 0.52698 295. 19881 3.200 0.000 0.52060 295. 19881 3.600 0.000 0.51130 295. 19881 4.000 0.000 0.50309 295. 19881 4.400 0.000 0.49780 295. 19881 5.000 17.000 0.88085 FACTOR FACTOR: 0.30000 ******************** FACTOR = 0.300 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -0.47205 0.00000 1.00000 0.47205 0.00000 1.00000 0.00000 -0.47205 1.00000 0.00000 0.47205 1.00000 1.57350 1.57350 2.00000 1.10145 1.57350 1.00000 2.04555 1.57350 1.00000 1.57350 1.10145 1.00000 1.57350 2.04555 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.17689 295. 19881 0.400 0.000 0.69070 295. 19881 0.800 0.000 0.83772 295. 19881 1.200 0.000 0.68407 295. 19881 1.600 0.000 0.64195 295. 19881 2.000 0.000 0.65018 295. 19881 2.400 0.000 0.60705 295. 19881 2.800 0.000 0.61368 295. 19881 3.200 0.000 0.60083 295. 19881 3.600 0.000 0.58601 295. 19881 4.000 0.000 0.57672 295. 19881 4.400 0.000 0.57428 295. 19881 5.000 17.000 0.90421 FACTOR FACTOR: 0.35000 ******************** FACTOR = 0.350 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -0.55072 0.00000 1.00000 0.55072 0.00000 1.00000 0.00000 -0.55072 1.00000 0.00000 0.55072 1.00000 1.57350 1.57350 2.00000 1.02278 1.57350 1.00000 2.12423 1.57350 1.00000 1.57350 1.02278 1.00000 1.57350 2.12423 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.22539 295. 19881 0.400 0.000 0.84662 295. 19881 0.800 0.000 0.82336 295. 19881 1.200 0.000 0.72053 295. 19881 1.600 0.000 0.70602 295. 19881 2.000 0.000 0.73709 295. 19881 2.400 0.000 0.70706 295. 19881 2.800 0.000 0.69844 295. 19881 3.200 0.000 0.67231 295. 19881 3.600 0.000 0.66185 295. 19881 4.000 0.000 0.65390 295. 19881 4.400 0.000 0.65010 295. 19881 5.000 17.000 0.93796 FACTOR FACTOR: 0.40000 ******************** FACTOR = 0.400 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -0.62940 0.00000 1.00000 0.62940 0.00000 1.00000 0.00000 -0.62940 1.00000 0.00000 0.62940 1.00000 1.57350 1.57350 2.00000 0.94410 1.57350 1.00000 2.20290 1.57350 1.00000 1.57350 0.94410 1.00000 1.57350 2.20290 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.28451 295. 19881 0.400 0.000 0.94108 295. 19881 0.800 0.000 0.79287 295. 19881 1.200 0.000 0.77520 295. 19881 1.600 0.000 0.78967 295. 19881 2.000 0.000 0.83493 295. 19881 2.400 0.000 0.79311 295. 19881 2.800 0.000 0.76768 295. 19881 3.200 0.000 0.74686 295. 19881 3.600 0.000 0.73827 295. 19881 4.000 0.000 0.73078 295. 19881 4.400 0.000 0.72384 295. 19881 5.000 17.000 0.97893 FACTOR FACTOR: 0.45000 ******************** FACTOR = 0.450 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -0.70807 0.00000 1.00000 0.70807 0.00000 1.00000 0.00000 -0.70807 1.00000 0.00000 0.70807 1.00000 1.57350 1.57350 2.00000 0.86543 1.57350 1.00000 2.28157 1.57350 1.00000 1.57350 0.86543 1.00000 1.57350 2.28157 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.36693 295. 19881 0.400 0.000 0.97034 295. 19881 0.800 0.000 0.74606 295. 19881 1.200 0.000 0.84836 295. 19881 1.600 0.000 0.87143 295. 19881 2.000 0.000 0.90669 295. 19881 2.400 0.000 0.84757 295. 19881 2.800 0.000 0.82730 295. 19881 3.200 0.000 0.81198 295. 19881 3.600 0.000 0.79705 295. 19881 4.000 0.000 0.79049 295. 19881 4.400 0.000 0.78460 295. 19881 5.000 17.000 0.99688 FACTOR FACTOR: 0.50000 ******************** FACTOR = 0.500 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -0.78675 0.00000 1.00000 0.78675 0.00000 1.00000 0.00000 -0.78675 1.00000 0.00000 0.78675 1.00000 1.57350 1.57350 2.00000 0.78675 1.57350 1.00000 2.36025 1.57350 1.00000 1.57350 0.78675 1.00000 1.57350 2.36025 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.47127 295. 19881 0.400 0.000 0.91932 295. 19881 0.800 0.000 0.67751 295. 19881 1.200 0.000 0.89656 295. 19881 1.600 0.000 0.92253 295. 19881 2.000 0.000 0.92370 295. 19881 2.400 0.000 0.86685 295. 19881 2.800 0.000 0.85645 295. 19881 3.200 0.000 0.83392 295. 19881 3.600 0.000 0.81944 295. 19881 4.000 0.000 0.81601 295. 19881 4.400 0.000 0.80580 295. 19881 5.000 17.000 0.96195 FACTOR FACTOR: 0.55000 ******************** FACTOR = 0.550 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -0.86543 0.00000 1.00000 0.86543 0.00000 1.00000 0.00000 -0.86543 1.00000 0.00000 0.86543 1.00000 1.57350 1.57350 2.00000 0.70807 1.57350 1.00000 2.43893 1.57350 1.00000 1.57350 0.70807 1.00000 1.57350 2.43893 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.59915 295. 19881 0.400 0.000 0.83156 295. 19881 0.800 0.000 0.60290 295. 19881 1.200 0.000 0.87231 295. 19881 1.600 0.000 0.93369 295. 19881 2.000 0.000 0.88978 295. 19881 2.400 0.000 0.83908 295. 19881 2.800 0.000 0.83569 295. 19881 3.200 0.000 0.80871 295. 19881 3.600 0.000 0.79265 295. 19881 4.000 0.000 0.79122 295. 19881 4.400 0.000 0.78029 295. 19881 5.000 17.000 0.88460 FACTOR FACTOR: 0.60000 ******************** FACTOR = 0.600 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -0.94410 0.00000 1.00000 0.94410 0.00000 1.00000 0.00000 -0.94410 1.00000 0.00000 0.94410 1.00000 1.57350 1.57350 2.00000 0.62940 1.57350 1.00000 2.51760 1.57350 1.00000 1.57350 0.62940 1.00000 1.57350 2.51760 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.73259 295. 19881 0.400 0.000 0.74102 295. 19881 0.800 0.000 0.54086 295. 19881 1.200 0.000 0.78199 295. 19881 1.600 0.000 0.89239 295. 19881 2.000 0.000 0.84198 295. 19881 2.400 0.000 0.77400 295. 19881 2.800 0.000 0.76689 295. 19881 3.200 0.000 0.74718 295. 19881 3.600 0.000 0.72957 295. 19881 4.000 0.000 0.72301 295. 19881 4.400 0.000 0.71826 295. 19881 5.000 17.000 0.81455 FACTOR FACTOR: 0.65000 ******************** FACTOR = 0.650 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -1.02277 0.00000 1.00000 1.02277 0.00000 1.00000 0.00000 -1.02277 1.00000 0.00000 1.02277 1.00000 1.57350 1.57350 2.00000 0.55073 1.57350 1.00000 2.59628 1.57350 1.00000 1.57350 0.55073 1.00000 1.57350 2.59628 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.87850 295. 19881 0.400 0.000 0.66493 295. 19881 0.800 0.000 0.49774 295. 19881 1.200 0.000 0.66662 295. 19881 1.600 0.000 0.78193 295. 19881 2.000 0.000 0.79057 295. 19881 2.400 0.000 0.70726 295. 19881 2.800 0.000 0.68263 295. 19881 3.200 0.000 0.66813 295. 19881 3.600 0.000 0.65713 295. 19881 4.000 0.000 0.64596 295. 19881 4.400 0.000 0.64204 295. 19881 5.000 17.000 0.78493 FACTOR FACTOR: 0.70000 ******************** FACTOR = 0.700 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -1.10145 0.00000 1.00000 1.10145 0.00000 1.00000 0.00000 -1.10145 1.00000 0.00000 1.10145 1.00000 1.57350 1.57350 2.00000 0.47205 1.57350 1.00000 2.67495 1.57350 1.00000 1.57350 0.47205 1.00000 1.57350 2.67495 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.05551 295. 19881 0.400 0.000 0.60631 295. 19881 0.800 0.000 0.46159 295. 19881 1.200 0.000 0.56013 295. 19881 1.600 0.000 0.64158 295. 19881 2.000 0.000 0.69832 295. 19881 2.400 0.000 0.64348 295. 19881 2.800 0.000 0.61023 295. 19881 3.200 0.000 0.58756 295. 19881 3.600 0.000 0.57880 295. 19881 4.000 0.000 0.57183 295. 19881 4.400 0.000 0.56683 295. 19881 5.000 17.000 0.80138 FACTOR FACTOR: 0.75000 ******************** FACTOR = 0.750 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -1.18012 0.00000 1.00000 1.18012 0.00000 1.00000 0.00000 -1.18012 1.00000 0.00000 1.18012 1.00000 1.57350 1.57350 2.00000 0.39338 1.57350 1.00000 2.75363 1.57350 1.00000 1.57350 0.39338 1.00000 1.57350 2.75363 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.23480 295. 19881 0.400 0.000 0.56899 295. 19881 0.800 0.000 0.42228 295. 19881 1.200 0.000 0.48418 295. 19881 1.600 0.000 0.52880 295. 19881 2.000 0.000 0.57193 295. 19881 2.400 0.000 0.55383 295. 19881 2.800 0.000 0.54471 295. 19881 3.200 0.000 0.51589 295. 19881 3.600 0.000 0.50038 295. 19881 4.000 0.000 0.49414 295. 19881 4.400 0.000 0.48877 295. 19881 5.000 17.000 0.86425 FACTOR FACTOR: 0.80000 ******************** FACTOR = 0.800 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -1.25880 0.00000 1.00000 1.25880 0.00000 1.00000 0.00000 -1.25880 1.00000 0.00000 1.25880 1.00000 1.57350 1.57350 2.00000 0.31470 1.57350 1.00000 2.83230 1.57350 1.00000 1.57350 0.31470 1.00000 1.57350 2.83230 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.39550 295. 19881 0.400 0.000 0.54308 295. 19881 0.800 0.000 0.39167 295. 19881 1.200 0.000 0.45152 295. 19881 1.600 0.000 0.46930 295. 19881 2.000 0.000 0.48025 295. 19881 2.400 0.000 0.45390 295. 19881 2.800 0.000 0.46011 295. 19881 3.200 0.000 0.44200 295. 19881 3.600 0.000 0.43021 295. 19881 4.000 0.000 0.42124 295. 19881 4.400 0.000 0.41625 295. 19881 5.000 17.000 0.96228 FACTOR FACTOR: 0.85000 ******************** FACTOR = 0.850 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -1.33748 0.00000 1.00000 1.33748 0.00000 1.00000 0.00000 -1.33748 1.00000 0.00000 1.33748 1.00000 1.57350 1.57350 2.00000 0.23602 1.57350 1.00000 2.91098 1.57350 1.00000 1.57350 0.23602 1.00000 1.57350 2.91098 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.52124 295. 19881 0.400 0.000 0.52051 295. 19881 0.800 0.000 0.37644 295. 19881 1.200 0.000 0.44516 295. 19881 1.600 0.000 0.43401 295. 19881 2.000 0.000 0.42682 295. 19881 2.400 0.000 0.38219 295. 19881 2.800 0.000 0.37719 295. 19881 3.200 0.000 0.36720 295. 19881 3.600 0.000 0.36071 295. 19881 4.000 0.000 0.35565 295. 19881 4.400 0.000 0.35177 295. 19881 5.000 17.000 1.04941 FACTOR FACTOR: 0.90000 ******************** FACTOR = 0.900 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -1.41615 0.00000 1.00000 1.41615 0.00000 1.00000 0.00000 -1.41615 1.00000 0.00000 1.41615 1.00000 1.57350 1.57350 2.00000 0.15735 1.57350 1.00000 2.98965 1.57350 1.00000 1.57350 0.15735 1.00000 1.57350 2.98965 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.60814 295. 19881 0.400 0.000 0.50323 295. 19881 0.800 0.000 0.37674 295. 19881 1.200 0.000 0.44874 295. 19881 1.600 0.000 0.40245 295. 19881 2.000 0.000 0.39611 295. 19881 2.400 0.000 0.33799 295. 19881 2.800 0.000 0.32661 295. 19881 3.200 0.000 0.30997 295. 19881 3.600 0.000 0.30155 295. 19881 4.000 0.000 0.29743 295. 19881 4.400 0.000 0.29423 295. 19881 5.000 17.000 1.08065 FACTOR FACTOR: 0.95000 ******************** FACTOR = 0.950 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -1.49483 0.00000 1.00000 1.49483 0.00000 1.00000 0.00000 -1.49483 1.00000 0.00000 1.49483 1.00000 1.57350 1.57350 2.00000 0.07868 1.57350 1.00000 3.06833 1.57350 1.00000 1.57350 0.07868 1.00000 1.57350 3.06833 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.67907 295. 19881 0.400 0.000 0.49696 295. 19881 0.800 0.000 0.38801 295. 19881 1.200 0.000 0.45511 295. 19881 1.600 0.000 0.38327 295. 19881 2.000 0.000 0.37634 295. 19881 2.400 0.000 0.31426 295. 19881 2.800 0.000 0.30044 295. 19881 3.200 0.000 0.27579 295. 19881 3.600 0.000 0.26480 295. 19881 4.000 0.000 0.25777 295. 19881 4.400 0.000 0.25400 295. 19881 5.000 17.000 1.06800 FACTOR FACTOR: 1.0000 ******************** FACTOR = 1.000 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 -1.57350 0.00000 1.00000 1.57350 0.00000 1.00000 0.00000 -1.57350 1.00000 0.00000 1.57350 1.00000 1.57350 1.57350 2.00000 0.00000 1.57350 1.00000 3.14700 1.57350 1.00000 1.57350 0.00000 1.00000 1.57350 3.14700 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.70174 295. 19881 0.400 0.000 0.49470 295. 19881 0.800 0.000 0.39552 295. 19881 1.200 0.000 0.45836 295. 19881 1.600 0.000 0.37717 295. 19881 2.000 0.000 0.36769 295. 19881 2.400 0.000 0.30731 295. 19881 2.800 0.000 0.29195 295. 19881 3.200 0.000 0.26420 295. 19881 3.600 0.000 0.25286 295. 19881 4.000 0.000 0.24462 295. 19881 4.400 0.000 0.24023 295. 19881 5.000 17.000 1.05579 A(impurity),DEBYE [or -U1] A(impurity),DEBYE [or -U1]: 56.000 505.00 NSITES,NFAC: 16 9 ANGSTR=0,XYUN=1,(R,PHI)=2:: 1 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 -1.0000 0.0000 2.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 1.0000 0.0000 2.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 0.0000 -1.0000 2.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 0.0000 1.0000 2.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 -1.0000 -1.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 1.0000 1.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 1.0000 -1.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 0.0000 0.0000 -1.0000 1.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 -1.0000 0.0000 2.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 1.0000 0.0000 2.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 0.0000 -1.0000 2.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 0.0000 1.0000 2.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 -1.0000 -1.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 1.0000 1.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 1.0000 -1.0000 1.0000 X0,Y0,DX,DY,WEIGHT X0,Y0,DX,DY,WEIGHT: 1.0000 1.0000 -1.0000 1.0000 1.0000 FACTOR FACTOR: 0.0000 INPUT FROM: FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12:09:45 PROJECTILE: E= 1.500 Z= 2.000 LATTICE : Z= 42.000 XUN= 1.57350 YUN= 1.57350 ANGSTR. IMPURITY : A= 56.0 DEBYETEMP= 505.000 DEPTH (ANGSTR)= 460.0 FWHM= 0.0 TEMPERATURE = 295.00 U1 = 0.05696 ******************** FACTOR = 0.000 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.00000 0.00000 2.00000 0.00000 0.00000 2.00000 0.00000 0.00000 2.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 1.57350 1.57350 2.00000 1.57350 1.57350 2.00000 1.57350 1.57350 2.00000 1.57350 1.57350 2.00000 1.57350 1.57350 1.00000 1.57350 1.57350 1.00000 1.57350 1.57350 1.00000 1.57350 1.57350 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.02438 295. 19881 0.400 0.000 0.02840 295. 19881 0.800 0.000 0.06350 295. 19881 1.200 0.000 0.37508 295. 19881 1.600 0.000 0.52247 295. 19881 2.000 0.000 0.55671 295. 19881 2.400 0.000 0.43788 295. 19881 2.800 0.000 0.41171 295. 19881 3.200 0.000 0.36783 295. 19881 3.600 0.000 0.33388 295. 19881 4.000 0.000 0.31490 295. 19881 4.400 0.000 0.29839 295. 19881 5.000 17.000 0.62256 FACTOR FACTOR: 0.12500 ******************** FACTOR = 0.125 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.19669 0.00000 2.00000 0.19669 0.00000 2.00000 0.00000 -0.19669 2.00000 0.00000 0.19669 2.00000 -0.19669 -0.19669 1.00000 0.19669 0.19669 1.00000 0.19669 -0.19669 1.00000 -0.19669 0.19669 1.00000 1.37681 1.57350 2.00000 1.77019 1.57350 2.00000 1.57350 1.37681 2.00000 1.57350 1.77019 2.00000 1.37681 1.37681 1.00000 1.77019 1.77019 1.00000 1.77019 1.37681 1.00000 1.37681 1.77019 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.08979 295. 19881 0.400 0.000 0.15096 295. 19881 0.800 0.000 0.65448 295. 19881 1.200 0.000 0.79525 295. 19881 1.600 0.000 0.64516 295. 19881 2.000 0.000 0.55177 295. 19881 2.400 0.000 0.49062 295. 19881 2.800 0.000 0.44962 295. 19881 3.200 0.000 0.42488 295. 19881 3.600 0.000 0.41188 295. 19881 4.000 0.000 0.40387 295. 19881 4.400 0.000 0.40092 295. 19881 5.000 17.000 0.83323 FACTOR FACTOR: 0.25000 ******************** FACTOR = 0.250 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.39338 0.00000 2.00000 0.39338 0.00000 2.00000 0.00000 -0.39338 2.00000 0.00000 0.39338 2.00000 -0.39338 -0.39338 1.00000 0.39338 0.39338 1.00000 0.39338 -0.39338 1.00000 -0.39338 0.39338 1.00000 1.18012 1.57350 2.00000 1.96688 1.57350 2.00000 1.57350 1.18012 2.00000 1.57350 1.96688 2.00000 1.18012 1.18012 1.00000 1.96688 1.96688 1.00000 1.96688 1.18012 1.00000 1.18012 1.96688 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.23921 295. 19881 0.400 0.000 0.91196 295. 19881 0.800 0.000 1.09788 295. 19881 1.200 0.000 0.88847 295. 19881 1.600 0.000 0.75890 295. 19881 2.000 0.000 0.70604 295. 19881 2.400 0.000 0.67277 295. 19881 2.800 0.000 0.68875 295. 19881 3.200 0.000 0.70780 295. 19881 3.600 0.000 0.71297 295. 19881 4.000 0.000 0.71200 295. 19881 4.400 0.000 0.71268 295. 19881 5.000 17.000 1.07119 FACTOR FACTOR: 0.37500 ******************** FACTOR = 0.375 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.59006 0.00000 2.00000 0.59006 0.00000 2.00000 0.00000 -0.59006 2.00000 0.00000 0.59006 2.00000 -0.59006 -0.59006 1.00000 0.59006 0.59006 1.00000 0.59006 -0.59006 1.00000 -0.59006 0.59006 1.00000 0.98344 1.57350 2.00000 2.16356 1.57350 2.00000 1.57350 0.98344 2.00000 1.57350 2.16356 2.00000 0.98344 0.98344 1.00000 2.16356 2.16356 1.00000 2.16356 0.98344 1.00000 0.98344 2.16356 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.51876 295. 19881 0.400 0.000 1.23875 295. 19881 0.800 0.000 1.27554 295. 19881 1.200 0.000 1.13426 295. 19881 1.600 0.000 1.05515 295. 19881 2.000 0.000 1.10560 295. 19881 2.400 0.000 1.12333 295. 19881 2.800 0.000 1.10614 295. 19881 3.200 0.000 1.09306 295. 19881 3.600 0.000 1.09906 295. 19881 4.000 0.000 1.09652 295. 19881 4.400 0.000 1.09701 295. 19881 5.000 17.000 1.15464 FACTOR FACTOR: 0.50000 ******************** FACTOR = 0.500 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.78675 0.00000 2.00000 0.78675 0.00000 2.00000 0.00000 -0.78675 2.00000 0.00000 0.78675 2.00000 -0.78675 -0.78675 1.00000 0.78675 0.78675 1.00000 0.78675 -0.78675 1.00000 -0.78675 0.78675 1.00000 0.78675 1.57350 2.00000 2.36025 1.57350 2.00000 1.57350 0.78675 2.00000 1.57350 2.36025 2.00000 0.78675 0.78675 1.00000 2.36025 2.36025 1.00000 2.36025 0.78675 1.00000 0.78675 2.36025 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 0.92311 295. 19881 0.400 0.000 1.20463 295. 19881 0.800 0.000 1.28151 295. 19881 1.200 0.000 1.37837 295. 19881 1.600 0.000 1.39245 295. 19881 2.000 0.000 1.37222 295. 19881 2.400 0.000 1.35303 295. 19881 2.800 0.000 1.35331 295. 19881 3.200 0.000 1.34488 295. 19881 3.600 0.000 1.33989 295. 19881 4.000 0.000 1.34597 295. 19881 4.400 0.000 1.33661 295. 19881 5.000 17.000 1.03830 FACTOR FACTOR: 0.62500 ******************** FACTOR = 0.625 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -0.98344 0.00000 2.00000 0.98344 0.00000 2.00000 0.00000 -0.98344 2.00000 0.00000 0.98344 2.00000 -0.98344 -0.98344 1.00000 0.98344 0.98344 1.00000 0.98344 -0.98344 1.00000 -0.98344 0.98344 1.00000 0.59006 1.57350 2.00000 2.55694 1.57350 2.00000 1.57350 0.59006 2.00000 1.57350 2.55694 2.00000 0.59006 0.59006 1.00000 2.55694 2.55694 1.00000 2.55694 0.59006 1.00000 0.59006 2.55694 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.06814 295. 19881 0.400 0.000 1.03985 295. 19881 0.800 0.000 0.98304 295. 19881 1.200 0.000 1.11342 295. 19881 1.600 0.000 1.15322 295. 19881 2.000 0.000 1.13737 295. 19881 2.400 0.000 1.10867 295. 19881 2.800 0.000 1.09623 295. 19881 3.200 0.000 1.09310 295. 19881 3.600 0.000 1.09184 295. 19881 4.000 0.000 1.08687 295. 19881 4.400 0.000 1.09008 295. 19881 5.000 17.000 0.98973 FACTOR FACTOR: 0.75000 ******************** FACTOR = 0.750 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -1.18012 0.00000 2.00000 1.18012 0.00000 2.00000 0.00000 -1.18012 2.00000 0.00000 1.18012 2.00000 -1.18012 -1.18012 1.00000 1.18012 1.18012 1.00000 1.18012 -1.18012 1.00000 -1.18012 1.18012 1.00000 0.39338 1.57350 2.00000 2.75363 1.57350 2.00000 1.57350 0.39338 2.00000 1.57350 2.75363 2.00000 0.39338 0.39338 1.00000 2.75363 2.75363 1.00000 2.75363 0.39338 1.00000 0.39338 2.75363 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.34032 295. 19881 0.400 0.000 1.03003 295. 19881 0.800 0.000 0.72501 295. 19881 1.200 0.000 0.69776 295. 19881 1.600 0.000 0.68080 295. 19881 2.000 0.000 0.68305 295. 19881 2.400 0.000 0.69952 295. 19881 2.800 0.000 0.70648 295. 19881 3.200 0.000 0.70309 295. 19881 3.600 0.000 0.70206 295. 19881 4.000 0.000 0.70304 295. 19881 4.400 0.000 0.70365 295. 19881 5.000 17.000 1.05458 FACTOR FACTOR: 0.87500 ******************** FACTOR = 0.875 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -1.37681 0.00000 2.00000 1.37681 0.00000 2.00000 0.00000 -1.37681 2.00000 0.00000 1.37681 2.00000 -1.37681 -1.37681 1.00000 1.37681 1.37681 1.00000 1.37681 -1.37681 1.00000 -1.37681 1.37681 1.00000 0.19669 1.57350 2.00000 2.95031 1.57350 2.00000 1.57350 0.19669 2.00000 1.57350 2.95031 2.00000 0.19669 0.19669 1.00000 2.95031 2.95031 1.00000 2.95031 0.19669 1.00000 0.19669 2.95031 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.59985 295. 19881 0.400 0.000 0.58029 295. 19881 0.800 0.000 0.63292 295. 19881 1.200 0.000 0.57026 295. 19881 1.600 0.000 0.47070 295. 19881 2.000 0.000 0.42344 295. 19881 2.400 0.000 0.39615 295. 19881 2.800 0.000 0.37834 295. 19881 3.200 0.000 0.37317 295. 19881 3.600 0.000 0.37409 295. 19881 4.000 0.000 0.37473 295. 19881 4.400 0.000 0.37667 295. 19881 5.000 17.000 1.17531 FACTOR FACTOR: 1.0000 ******************** FACTOR = 1.000 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT -1.57350 0.00000 2.00000 1.57350 0.00000 2.00000 0.00000 -1.57350 2.00000 0.00000 1.57350 2.00000 -1.57350 -1.57350 1.00000 1.57350 1.57350 1.00000 1.57350 -1.57350 1.00000 -1.57350 1.57350 1.00000 0.00000 1.57350 2.00000 3.14700 1.57350 2.00000 1.57350 0.00000 2.00000 1.57350 3.14700 2.00000 0.00000 0.00000 1.00000 3.14700 3.14700 1.00000 3.14700 0.00000 1.00000 0.00000 3.14700 1.00000 TEMP TRACKS THETA PHI YIELD 295. 19881 0.000 0.000 1.70174 295. 19881 0.400 0.000 0.49469 295. 19881 0.800 0.000 0.39552 295. 19881 1.200 0.000 0.45836 295. 19881 1.600 0.000 0.37717 295. 19881 2.000 0.000 0.36769 295. 19881 2.400 0.000 0.30730 295. 19881 2.800 0.000 0.29195 295. 19881 3.200 0.000 0.26420 295. 19881 3.600 0.000 0.25286 295. 19881 4.000 0.000 0.24462 295. 19881 4.400 0.000 0.24024 295. 19881 5.000 17.000 1.05579 A(impurity),DEBYE [or -U1] A(impurity),DEBYE [or -U1]: 0.0000 0.0000 NSITES,NFAC: 0 0 test1 name output file: RBSIM7 version March 04 Name .FLA file (if needed): 0=uniform, or already in Y(z) 1=Rutherford 2=read from ASCII file Cross section type:(add 10 for testing)Cross section type 1.0000 E-beam(MeV):max. depth, [along surface normal] (nm):stopping calculated by subroutine RSTOP (J.F.Ziegler, 1987) using 1988 data tables (scoef.88). Give particles 1,2,3,4 (example 2H 14N 1H 15N) or STOP beam particle (default 4HE):PHI IN, PHI OUT (Normal direction =0.0): Stopping material. Examples SI, SI1O2: SI 1.000 Give +ch.nr. corresponding to max. E out, or -keV/ch:sp for yield :sp for depth scale:detector resolution (keV FWHM):Fin: REACTION28SI(ALPHA,ALPHA)28SI *------------------------------* * INCOMING ANGLE: 0.00 * OUTGOING ANGLE: 80.00 * REACTION ANGLE: 100.00 * STOPPING IN : SI * density : 2.321 * atoms / 100 A^3 : 4.977 * Incident Energy: 1.500 * Max. Exit Energy: 1.069 * corresp. channel: 534.699 *detector resolution 10.000 * Minimum Energy: 0.417 *------------------------------* Max.depth (normal to surface): 300.0 nm, for Eout = 0.417 MeV 256 steps in depth-energy relation ==> Click mouse in PGPLOT Window <== continue, yes or no? ./test1 finished, output in file test1.out rbsimO name output file: RBSIM7 version March 04 Name .FLA file (if needed): Name ASCII file (if needed): o18palfa.asc random yield vs depth Y/N: 0=uniform, or already in Y(z) 1=Rutherford 2=read from ASCII file Cross section type:(add 10 for testing)Cross section type 2.0000 subfile name:E-beam(MeV):max. depth, [along surface normal] (nm):stopping calculated by subroutine RSTOP (J.F.Ziegler, 1987) using 1988 data tables (scoef.88). Give particles 1,2,3,4 (example 2H 14N 1H 15N) or STOP beam particle (default 4HE):PHI IN, PHI OUT (Normal direction =0.0): Stopping material. Examples SI, SI1O2: AG 1.000 Thickness of surface layer (nm):Give +ch.nr. corresponding to max. E out, or -keV/ch:sp for yield :sp for depth scale:detector resolution (keV FWHM):Fin: REACTION18O(P,ALPHA)15N *------------------------------* * Q VALUE : 3.9795 * INCOMING ANGLE: 0.00 * OUTGOING ANGLE: 45.00 * REACTION ANGLE: 135.00 * STOPPING IN : AG * density : 10.473 * atoms / 100 A^3 : 5.847 * Incident Energy: 0.620 * Max. Exit Energy: 3.381 * corresp. channel: 845.265 *detector resolution 14.000 * Minimum Energy: 2.651 *------------------------------* Max.depth (normal to surface): 1000.0 nm, for Eout = 2.651 MeV 256 steps in depth-energy relation ==> Click mouse in PGPLOT Window <== continue, yes or no? ./rbsimO finished, output in rbsimO.out test2 name output file: RBSIM7 version March 04 Name .FLA file (if needed): test2.flx 0=uniform, or already in Y(z) 1=Rutherford 2=read from ASCII file Cross section type:(add 10 for testing)Cross section type 1.0000 Y(z) from ASCII file=1, FLX file=2:FLUX V7.8 COMBIN.FIG:GAAS111 Mon Jul 19 13:17:10 6.400 67.000 1.500 2.0 14.0 4000.0 0.0 12 0.7839 1.92015 2.21720 295.00 10032 111 th,ph= 6.40 67.00 T0= 1.500 MeV. Max.depth= 399.8 nm stopping calculated by subroutine RSTOP (J.F.Ziegler, 1987) using 1988 data tables (scoef.88). Give particles 1,2,3,4 (example 2H 14N 1H 15N) or STOP beam particle (default 4HE):PHI IN, PHI OUT (Normal direction =0.0): Stopping material. Examples SI, SI1O2: SI 1.000 Give +ch.nr. corresponding to max. E out, or -keV/ch:sp for yield :sp for depth scale:detector resolution (keV FWHM):Fin: REACTION28SI(ALPHA,ALPHA)28SI *------------------------------* * INCOMING ANGLE: 0.00 * OUTGOING ANGLE: 80.00 * REACTION ANGLE: 100.00 * STOPPING IN : SI * density : 2.321 * atoms / 100 A^3 : 4.977 * Incident Energy: 1.500 * Max. Exit Energy: 1.069 * corresp. channel: 534.699 *detector resolution 10.000 * Minimum Energy: 0.205 *------------------------------* Max.depth (normal to surface): 399.8 nm, for Eout = 0.205 MeV 425 steps in depth-energy relation ==> Click mouse in PGPLOT Window <== continue, yes or no? name output file: RBSIM7 version March 04 Name .FLA file (if needed): test2.flx 0=uniform, or already in Y(z) 1=Rutherford 2=read from ASCII file Cross section type:(add 10 for testing)Cross section type 1.0000 Y(z) from ASCII file=1, FLX file=2:FLUX V7.8 COMBIN.FIG:GAAS111 Mon Jul 19 13:16:16 6.400 90.000 1.500 2.0 14.0 4000.0 0.0 12 0.7839 1.92015 2.21720 295.00 10032 111 th,ph= 6.40 90.00 T0= 1.500 MeV. Max.depth= 399.8 nm stopping calculated by subroutine RSTOP (J.F.Ziegler, 1987) using 1988 data tables (scoef.88). Give particles 1,2,3,4 (example 2H 14N 1H 15N) or STOP beam particle (default 4HE):PHI IN, PHI OUT (Normal direction =0.0): Stopping material. Examples SI, SI1O2: SI 1.000 Give +ch.nr. corresponding to max. E out, or -keV/ch:sp for yield :sp for depth scale:detector resolution (keV FWHM):Fin: REACTION28SI(ALPHA,ALPHA)28SI *------------------------------* * INCOMING ANGLE: 0.00 * OUTGOING ANGLE: 80.00 * REACTION ANGLE: 100.00 * STOPPING IN : SI * density : 2.321 * atoms / 100 A^3 : 4.977 * Incident Energy: 1.500 * Max. Exit Energy: 1.069 * corresp. channel: 534.699 *detector resolution 10.000 * Minimum Energy: 0.205 *------------------------------* Max.depth (normal to surface): 399.8 nm, for Eout = 0.205 MeV 425 steps in depth-energy relation ==> Click mouse in PGPLOT Window <== continue, yes or no? ./test2 finished, output in file test2.out sh yimpu.demo keyword read:NLAYER keyword read:LATTICE keyword read:T0 keyword read:FLUX keyword read:DEDX WEIGHTED keyword read:DEDX VALENCE keyword read:ELCORE keyword read:ZDIST UNIFORM keyword read:BEAM DIVERGENCE keyword read:NTRACKS keyword read:ANGLES keyword read:EOI NEW file opened:./Mo100.ymp PROGRAM : YIMP V7.8 COMBIN.FIG:bcc100 PROJECTED ATOM POSITIONS IN UNITS XUN,YUN X= 0.0000 Y= 0.0000 N(1)= 1 N(2)= 0 X= 1.0000 Y= 1.0000 N(1)= 1 N(2)= 0 (STOP) Stop the program (EOF) write end-of-file record to disk file Do yield calculation for... (VEC) several vector sites one vibration amplitude (SITE) one site several vibration amplitudes (SI) all standard sites in Si (IIIV) all standard sites in 3-5 (III-V) (BCC) all standard sites in BCC Give option. Default=VEC : Give the impurity mass A New value [Default= 8.000] New value [Default= 8.000] : 56.000 Vibration amplitude Nr. 1 of 1 Give the impurity DEBYE temperature (positive) or thermal vibration amplitude -u1 (negative) New value [Default=917.0000] New value [Default=917.0000] : 505.00 INPUT FROM: FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12:09:45 PROJECTILE: E= 1.500 Z= 2.000 LATTICE : Z= 42.000 XUN= 1.57350 YUN= 1.57350 ANGSTR. IMPURITY : A= 56.0 DEBYETEMP= 505.000 DEPTH (ANGSTR)= 460.0 FWHM= 0.0 TEMPERATURE = 295.00 U1 = 0.05696 CONFIGURATION: BCC 100-Channel: Displacemnt in <111> from S to BC U2 = 0.08055 ******************** FACTOR = 0.000 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 8.00000 1.57350 1.57350 8.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.02438 2 295. 19881 0.400 0.000 0.02840 3 295. 19881 0.800 0.000 0.06350 4 295. 19881 1.200 0.000 0.37509 5 295. 19881 1.600 0.000 0.52247 6 295. 19881 2.000 0.000 0.55672 7 295. 19881 2.400 0.000 0.43788 8 295. 19881 2.800 0.000 0.41171 9 295. 19881 3.200 0.000 0.36783 10 295. 19881 3.600 0.000 0.33388 11 295. 19881 4.000 0.000 0.31490 12 295. 19881 4.400 0.000 0.29839 13 295. 19881 5.000 17.000 0.62257 ******************** FACTOR = 0.125 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.09834 0.09834 8.00000 1.47516 1.47516 8.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.04844 2 295. 19881 0.400 0.000 0.06330 3 295. 19881 0.800 0.000 0.31841 4 295. 19881 1.200 0.000 0.66530 5 295. 19881 1.600 0.000 0.57897 6 295. 19881 2.000 0.000 0.54989 7 295. 19881 2.400 0.000 0.46418 8 295. 19881 2.800 0.000 0.42574 9 295. 19881 3.200 0.000 0.38970 10 295. 19881 3.600 0.000 0.36560 11 295. 19881 4.000 0.000 0.35030 12 295. 19881 4.400 0.000 0.33728 13 295. 19881 5.000 17.000 0.70662 ******************** FACTOR = 0.250 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.19669 0.19669 8.00000 1.37681 1.37681 8.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.12170 2 295. 19881 0.400 0.000 0.23794 3 295. 19881 0.800 0.000 0.83785 4 295. 19881 1.200 0.000 0.74737 5 295. 19881 1.600 0.000 0.68295 6 295. 19881 2.000 0.000 0.59887 7 295. 19881 2.400 0.000 0.55436 8 295. 19881 2.800 0.000 0.50311 9 295. 19881 3.200 0.000 0.48026 10 295. 19881 3.600 0.000 0.46955 11 295. 19881 4.000 0.000 0.46387 12 295. 19881 4.400 0.000 0.46350 13 295. 19881 5.000 17.000 0.93026 ******************** FACTOR = 0.375 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.29503 0.29503 8.00000 1.27847 1.27847 8.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.21058 2 295. 19881 0.400 0.000 0.90547 3 295. 19881 0.800 0.000 0.84874 4 295. 19881 1.200 0.000 0.81893 5 295. 19881 1.600 0.000 0.83722 6 295. 19881 2.000 0.000 0.73210 7 295. 19881 2.400 0.000 0.67685 8 295. 19881 2.800 0.000 0.65170 9 295. 19881 3.200 0.000 0.64836 10 295. 19881 3.600 0.000 0.65847 11 295. 19881 4.000 0.000 0.66636 12 295. 19881 4.400 0.000 0.66924 13 295. 19881 5.000 17.000 1.09912 ******************** FACTOR = 0.500 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.39338 0.39338 8.00000 1.18012 1.18012 8.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.34095 2 295. 19881 0.400 0.000 1.41153 3 295. 19881 0.800 0.000 0.97171 4 295. 19881 1.200 0.000 1.01584 5 295. 19881 1.600 0.000 0.97847 6 295. 19881 2.000 0.000 0.89009 7 295. 19881 2.400 0.000 0.87497 8 295. 19881 2.800 0.000 0.89703 9 295. 19881 3.200 0.000 0.92945 10 295. 19881 3.600 0.000 0.93891 11 295. 19881 4.000 0.000 0.94161 12 295. 19881 4.400 0.000 0.94302 13 295. 19881 5.000 17.000 1.19357 ******************** FACTOR = 0.625 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.49172 0.49172 8.00000 1.08178 1.08178 8.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.52370 2 295. 19881 0.400 0.000 1.22150 3 295. 19881 0.800 0.000 1.17336 4 295. 19881 1.200 0.000 1.28960 5 295. 19881 1.600 0.000 1.16459 6 295. 19881 2.000 0.000 1.14221 7 295. 19881 2.400 0.000 1.19264 8 295. 19881 2.800 0.000 1.22281 9 295. 19881 3.200 0.000 1.23402 10 295. 19881 3.600 0.000 1.23383 11 295. 19881 4.000 0.000 1.22912 12 295. 19881 4.400 0.000 1.23791 13 295. 19881 5.000 17.000 1.29360 ******************** FACTOR = 0.750 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.59006 0.59006 8.00000 0.98344 0.98344 8.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.82291 2 295. 19881 0.400 0.000 1.04499 3 295. 19881 0.800 0.000 1.46111 4 295. 19881 1.200 0.000 1.54170 5 295. 19881 1.600 0.000 1.44882 6 295. 19881 2.000 0.000 1.51346 7 295. 19881 2.400 0.000 1.54655 8 295. 19881 2.800 0.000 1.52723 9 295. 19881 3.200 0.000 1.52077 10 295. 19881 3.600 0.000 1.52806 11 295. 19881 4.000 0.000 1.52409 12 295. 19881 4.400 0.000 1.52767 13 295. 19881 5.000 17.000 1.20953 ******************** FACTOR = 0.875 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.68841 0.68841 8.00000 0.88509 0.88509 8.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 1.19658 2 295. 19881 0.400 0.000 0.93075 3 295. 19881 0.800 0.000 1.75001 4 295. 19881 1.200 0.000 1.73407 5 295. 19881 1.600 0.000 1.77606 6 295. 19881 2.000 0.000 1.80526 7 295. 19881 2.400 0.000 1.79888 8 295. 19881 2.800 0.000 1.79275 9 295. 19881 3.200 0.000 1.79302 10 295. 19881 3.600 0.000 1.78410 11 295. 19881 4.000 0.000 1.79152 12 295. 19881 4.400 0.000 1.78511 13 295. 19881 5.000 17.000 0.95893 ******************** FACTOR = 1.000 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.78675 0.78675 8.00000 0.78675 0.78675 8.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 1.37991 2 295. 19881 0.400 0.000 0.88437 3 295. 19881 0.800 0.000 1.87552 4 295. 19881 1.200 0.000 1.82054 5 295. 19881 1.600 0.000 1.93224 6 295. 19881 2.000 0.000 1.90227 7 295. 19881 2.400 0.000 1.89643 8 295. 19881 2.800 0.000 1.90231 9 295. 19881 3.200 0.000 1.90071 10 295. 19881 3.600 0.000 1.89525 11 295. 19881 4.000 0.000 1.90480 12 295. 19881 4.400 0.000 1.89086 13 295. 19881 5.000 17.000 0.85165 INPUT FROM: FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12:09:45 PROJECTILE: E= 1.500 Z= 2.000 LATTICE : Z= 42.000 XUN= 1.57350 YUN= 1.57350 ANGSTR. IMPURITY : A= 56.0 DEBYETEMP= 505.000 DEPTH (ANGSTR)= 460.0 FWHM= 0.0 TEMPERATURE = 295.00 U1 = 0.05696 CONFIGURATION: BCC 100-Channel: Displacemnt in <100> from S to O U2 = 0.08055 ******************** FACTOR = 0.000 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.00000 0.00000 2.00000 0.00000 0.00000 2.00000 1.57350 1.57350 2.00000 1.57350 1.57350 2.00000 1.57350 1.57350 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.02438 2 295. 19881 0.400 0.000 0.02840 3 295. 19881 0.800 0.000 0.06350 4 295. 19881 1.200 0.000 0.37509 5 295. 19881 1.600 0.000 0.52248 6 295. 19881 2.000 0.000 0.55671 7 295. 19881 2.400 0.000 0.43788 8 295. 19881 2.800 0.000 0.41171 9 295. 19881 3.200 0.000 0.36783 10 295. 19881 3.600 0.000 0.33388 11 295. 19881 4.000 0.000 0.31490 12 295. 19881 4.400 0.000 0.29839 13 295. 19881 5.000 17.000 0.62257 ******************** FACTOR = 0.050 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.07868 0.00000 2.00000 0.00000 0.07868 2.00000 1.57350 1.57350 2.00000 1.49483 1.57350 2.00000 1.57350 1.49483 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.02977 2 295. 19881 0.400 0.000 0.03527 3 295. 19881 0.800 0.000 0.10756 4 295. 19881 1.200 0.000 0.46919 5 295. 19881 1.600 0.000 0.54205 6 295. 19881 2.000 0.000 0.55352 7 295. 19881 2.400 0.000 0.44137 8 295. 19881 2.800 0.000 0.41205 9 295. 19881 3.200 0.000 0.37037 10 295. 19881 3.600 0.000 0.33939 11 295. 19881 4.000 0.000 0.32139 12 295. 19881 4.400 0.000 0.30571 13 295. 19881 5.000 17.000 0.63958 ******************** FACTOR = 0.100 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.15735 0.00000 2.00000 0.00000 0.15735 2.00000 1.57350 1.57350 2.00000 1.41615 1.57350 2.00000 1.57350 1.41615 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.04572 2 295. 19881 0.400 0.000 0.05955 3 295. 19881 0.800 0.000 0.27696 4 295. 19881 1.200 0.000 0.62120 5 295. 19881 1.600 0.000 0.57792 6 295. 19881 2.000 0.000 0.54236 7 295. 19881 2.400 0.000 0.44853 8 295. 19881 2.800 0.000 0.41430 9 295. 19881 3.200 0.000 0.37904 10 295. 19881 3.600 0.000 0.35468 11 295. 19881 4.000 0.000 0.33938 12 295. 19881 4.400 0.000 0.32831 13 295. 19881 5.000 17.000 0.69306 ******************** FACTOR = 0.150 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.23603 0.00000 2.00000 0.00000 0.23603 2.00000 1.57350 1.57350 2.00000 1.33748 1.57350 2.00000 1.57350 1.33748 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.07093 2 295. 19881 0.400 0.000 0.11224 3 295. 19881 0.800 0.000 0.50840 4 295. 19881 1.200 0.000 0.69797 5 295. 19881 1.600 0.000 0.59992 6 295. 19881 2.000 0.000 0.53873 7 295. 19881 2.400 0.000 0.45587 8 295. 19881 2.800 0.000 0.42881 9 295. 19881 3.200 0.000 0.40048 10 295. 19881 3.600 0.000 0.38364 11 295. 19881 4.000 0.000 0.37435 12 295. 19881 4.400 0.000 0.36783 13 295. 19881 5.000 17.000 0.77072 ******************** FACTOR = 0.200 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.31470 0.00000 2.00000 0.00000 0.31470 2.00000 1.57350 1.57350 2.00000 1.25880 1.57350 2.00000 1.57350 1.25880 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.10036 2 295. 19881 0.400 0.000 0.22839 3 295. 19881 0.800 0.000 0.67712 4 295. 19881 1.200 0.000 0.69517 5 295. 19881 1.600 0.000 0.60176 6 295. 19881 2.000 0.000 0.55982 7 295. 19881 2.400 0.000 0.47765 8 295. 19881 2.800 0.000 0.46479 9 295. 19881 3.200 0.000 0.44704 10 295. 19881 3.600 0.000 0.43776 11 295. 19881 4.000 0.000 0.43112 12 295. 19881 4.400 0.000 0.42586 13 295. 19881 5.000 17.000 0.84121 ******************** FACTOR = 0.250 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.39338 0.00000 2.00000 0.00000 0.39338 2.00000 1.57350 1.57350 2.00000 1.18012 1.57350 2.00000 1.57350 1.18012 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.13369 2 295. 19881 0.400 0.000 0.45093 3 295. 19881 0.800 0.000 0.79515 4 295. 19881 1.200 0.000 0.67489 5 295. 19881 1.600 0.000 0.60691 6 295. 19881 2.000 0.000 0.59492 7 295. 19881 2.400 0.000 0.52708 8 295. 19881 2.800 0.000 0.52698 9 295. 19881 3.200 0.000 0.52060 10 295. 19881 3.600 0.000 0.51130 11 295. 19881 4.000 0.000 0.50309 12 295. 19881 4.400 0.000 0.49780 13 295. 19881 5.000 17.000 0.88086 ******************** FACTOR = 0.300 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.47205 0.00000 2.00000 0.00000 0.47205 2.00000 1.57350 1.57350 2.00000 1.10145 1.57350 2.00000 1.57350 1.10145 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.17689 2 295. 19881 0.400 0.000 0.69070 3 295. 19881 0.800 0.000 0.83772 4 295. 19881 1.200 0.000 0.68407 5 295. 19881 1.600 0.000 0.64196 6 295. 19881 2.000 0.000 0.65018 7 295. 19881 2.400 0.000 0.60705 8 295. 19881 2.800 0.000 0.61368 9 295. 19881 3.200 0.000 0.60083 10 295. 19881 3.600 0.000 0.58601 11 295. 19881 4.000 0.000 0.57672 12 295. 19881 4.400 0.000 0.57428 13 295. 19881 5.000 17.000 0.90421 ******************** FACTOR = 0.350 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.55072 0.00000 2.00000 0.00000 0.55072 2.00000 1.57350 1.57350 2.00000 1.02278 1.57350 2.00000 1.57350 1.02278 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.22539 2 295. 19881 0.400 0.000 0.84662 3 295. 19881 0.800 0.000 0.82337 4 295. 19881 1.200 0.000 0.72053 5 295. 19881 1.600 0.000 0.70602 6 295. 19881 2.000 0.000 0.73709 7 295. 19881 2.400 0.000 0.70706 8 295. 19881 2.800 0.000 0.69844 9 295. 19881 3.200 0.000 0.67232 10 295. 19881 3.600 0.000 0.66185 11 295. 19881 4.000 0.000 0.65390 12 295. 19881 4.400 0.000 0.65010 13 295. 19881 5.000 17.000 0.93797 ******************** FACTOR = 0.400 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.62940 0.00000 2.00000 0.00000 0.62940 2.00000 1.57350 1.57350 2.00000 0.94410 1.57350 2.00000 1.57350 0.94410 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.28452 2 295. 19881 0.400 0.000 0.94108 3 295. 19881 0.800 0.000 0.79288 4 295. 19881 1.200 0.000 0.77520 5 295. 19881 1.600 0.000 0.78968 6 295. 19881 2.000 0.000 0.83493 7 295. 19881 2.400 0.000 0.79311 8 295. 19881 2.800 0.000 0.76769 9 295. 19881 3.200 0.000 0.74686 10 295. 19881 3.600 0.000 0.73828 11 295. 19881 4.000 0.000 0.73078 12 295. 19881 4.400 0.000 0.72385 13 295. 19881 5.000 17.000 0.97894 ******************** FACTOR = 0.450 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.70808 0.00000 2.00000 0.00000 0.70808 2.00000 1.57350 1.57350 2.00000 0.86542 1.57350 2.00000 1.57350 0.86542 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.36693 2 295. 19881 0.400 0.000 0.97034 3 295. 19881 0.800 0.000 0.74606 4 295. 19881 1.200 0.000 0.84836 5 295. 19881 1.600 0.000 0.87143 6 295. 19881 2.000 0.000 0.90669 7 295. 19881 2.400 0.000 0.84757 8 295. 19881 2.800 0.000 0.82731 9 295. 19881 3.200 0.000 0.81198 10 295. 19881 3.600 0.000 0.79705 11 295. 19881 4.000 0.000 0.79049 12 295. 19881 4.400 0.000 0.78460 13 295. 19881 5.000 17.000 0.99689 ******************** FACTOR = 0.500 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.78675 0.00000 2.00000 0.00000 0.78675 2.00000 1.57350 1.57350 2.00000 0.78675 1.57350 2.00000 1.57350 0.78675 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.47127 2 295. 19881 0.400 0.000 0.91933 3 295. 19881 0.800 0.000 0.67751 4 295. 19881 1.200 0.000 0.89656 5 295. 19881 1.600 0.000 0.92253 6 295. 19881 2.000 0.000 0.92371 7 295. 19881 2.400 0.000 0.86685 8 295. 19881 2.800 0.000 0.85646 9 295. 19881 3.200 0.000 0.83392 10 295. 19881 3.600 0.000 0.81944 11 295. 19881 4.000 0.000 0.81601 12 295. 19881 4.400 0.000 0.80580 13 295. 19881 5.000 17.000 0.96195 ******************** FACTOR = 0.550 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.86543 0.00000 2.00000 0.00000 0.86543 2.00000 1.57350 1.57350 2.00000 0.70807 1.57350 2.00000 1.57350 0.70807 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.59915 2 295. 19881 0.400 0.000 0.83156 3 295. 19881 0.800 0.000 0.60290 4 295. 19881 1.200 0.000 0.87231 5 295. 19881 1.600 0.000 0.93370 6 295. 19881 2.000 0.000 0.88979 7 295. 19881 2.400 0.000 0.83908 8 295. 19881 2.800 0.000 0.83570 9 295. 19881 3.200 0.000 0.80871 10 295. 19881 3.600 0.000 0.79265 11 295. 19881 4.000 0.000 0.79122 12 295. 19881 4.400 0.000 0.78029 13 295. 19881 5.000 17.000 0.88460 ******************** FACTOR = 0.600 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 0.94410 0.00000 2.00000 0.00000 0.94410 2.00000 1.57350 1.57350 2.00000 0.62940 1.57350 2.00000 1.57350 0.62940 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.73259 2 295. 19881 0.400 0.000 0.74102 3 295. 19881 0.800 0.000 0.54087 4 295. 19881 1.200 0.000 0.78200 5 295. 19881 1.600 0.000 0.89239 6 295. 19881 2.000 0.000 0.84198 7 295. 19881 2.400 0.000 0.77400 8 295. 19881 2.800 0.000 0.76689 9 295. 19881 3.200 0.000 0.74718 10 295. 19881 3.600 0.000 0.72957 11 295. 19881 4.000 0.000 0.72301 12 295. 19881 4.400 0.000 0.71826 13 295. 19881 5.000 17.000 0.81455 ******************** FACTOR = 0.650 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 1.02278 0.00000 2.00000 0.00000 1.02278 2.00000 1.57350 1.57350 2.00000 0.55072 1.57350 2.00000 1.57350 0.55072 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.87850 2 295. 19881 0.400 0.000 0.66493 3 295. 19881 0.800 0.000 0.49774 4 295. 19881 1.200 0.000 0.66662 5 295. 19881 1.600 0.000 0.78193 6 295. 19881 2.000 0.000 0.79057 7 295. 19881 2.400 0.000 0.70726 8 295. 19881 2.800 0.000 0.68263 9 295. 19881 3.200 0.000 0.66813 10 295. 19881 3.600 0.000 0.65713 11 295. 19881 4.000 0.000 0.64596 12 295. 19881 4.400 0.000 0.64204 13 295. 19881 5.000 17.000 0.78493 ******************** FACTOR = 0.700 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 1.10145 0.00000 2.00000 0.00000 1.10145 2.00000 1.57350 1.57350 2.00000 0.47205 1.57350 2.00000 1.57350 0.47205 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 1.05551 2 295. 19881 0.400 0.000 0.60631 3 295. 19881 0.800 0.000 0.46159 4 295. 19881 1.200 0.000 0.56014 5 295. 19881 1.600 0.000 0.64158 6 295. 19881 2.000 0.000 0.69832 7 295. 19881 2.400 0.000 0.64348 8 295. 19881 2.800 0.000 0.61023 9 295. 19881 3.200 0.000 0.58756 10 295. 19881 3.600 0.000 0.57880 11 295. 19881 4.000 0.000 0.57183 12 295. 19881 4.400 0.000 0.56683 13 295. 19881 5.000 17.000 0.80139 ******************** FACTOR = 0.750 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 1.18012 0.00000 2.00000 0.00000 1.18012 2.00000 1.57350 1.57350 2.00000 0.39338 1.57350 2.00000 1.57350 0.39338 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 1.23480 2 295. 19881 0.400 0.000 0.56900 3 295. 19881 0.800 0.000 0.42228 4 295. 19881 1.200 0.000 0.48418 5 295. 19881 1.600 0.000 0.52880 6 295. 19881 2.000 0.000 0.57193 7 295. 19881 2.400 0.000 0.55382 8 295. 19881 2.800 0.000 0.54471 9 295. 19881 3.200 0.000 0.51589 10 295. 19881 3.600 0.000 0.50038 11 295. 19881 4.000 0.000 0.49414 12 295. 19881 4.400 0.000 0.48877 13 295. 19881 5.000 17.000 0.86425 ******************** FACTOR = 0.800 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 1.25880 0.00000 2.00000 0.00000 1.25880 2.00000 1.57350 1.57350 2.00000 0.31470 1.57350 2.00000 1.57350 0.31470 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 1.39550 2 295. 19881 0.400 0.000 0.54308 3 295. 19881 0.800 0.000 0.39167 4 295. 19881 1.200 0.000 0.45152 5 295. 19881 1.600 0.000 0.46931 6 295. 19881 2.000 0.000 0.48025 7 295. 19881 2.400 0.000 0.45390 8 295. 19881 2.800 0.000 0.46011 9 295. 19881 3.200 0.000 0.44200 10 295. 19881 3.600 0.000 0.43021 11 295. 19881 4.000 0.000 0.42124 12 295. 19881 4.400 0.000 0.41625 13 295. 19881 5.000 17.000 0.96228 ******************** FACTOR = 0.850 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 1.33748 0.00000 2.00000 0.00000 1.33748 2.00000 1.57350 1.57350 2.00000 0.23602 1.57350 2.00000 1.57350 0.23602 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 1.52125 2 295. 19881 0.400 0.000 0.52051 3 295. 19881 0.800 0.000 0.37644 4 295. 19881 1.200 0.000 0.44516 5 295. 19881 1.600 0.000 0.43401 6 295. 19881 2.000 0.000 0.42682 7 295. 19881 2.400 0.000 0.38219 8 295. 19881 2.800 0.000 0.37719 9 295. 19881 3.200 0.000 0.36720 10 295. 19881 3.600 0.000 0.36071 11 295. 19881 4.000 0.000 0.35565 12 295. 19881 4.400 0.000 0.35177 13 295. 19881 5.000 17.000 1.04940 ******************** FACTOR = 0.900 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 1.41615 0.00000 2.00000 0.00000 1.41615 2.00000 1.57350 1.57350 2.00000 0.15735 1.57350 2.00000 1.57350 0.15735 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 1.60815 2 295. 19881 0.400 0.000 0.50323 3 295. 19881 0.800 0.000 0.37674 4 295. 19881 1.200 0.000 0.44874 5 295. 19881 1.600 0.000 0.40245 6 295. 19881 2.000 0.000 0.39612 7 295. 19881 2.400 0.000 0.33799 8 295. 19881 2.800 0.000 0.32661 9 295. 19881 3.200 0.000 0.30997 10 295. 19881 3.600 0.000 0.30155 11 295. 19881 4.000 0.000 0.29743 12 295. 19881 4.400 0.000 0.29423 13 295. 19881 5.000 17.000 1.08065 ******************** FACTOR = 0.950 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 2.00000 1.49483 0.00000 2.00000 0.00000 1.49483 2.00000 1.57350 1.57350 2.00000 0.07868 1.57350 2.00000 1.57350 0.07868 2.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 1.67907 2 295. 19881 0.400 0.000 0.49696 3 295. 19881 0.800 0.000 0.38801 4 295. 19881 1.200 0.000 0.45511 5 295. 19881 1.600 0.000 0.38327 6 295. 19881 2.000 0.000 0.37634 7 295. 19881 2.400 0.000 0.31426 8 295. 19881 2.800 0.000 0.30044 9 295. 19881 3.200 0.000 0.27579 10 295. 19881 3.600 0.000 0.26480 11 295. 19881 4.000 0.000 0.25777 12 295. 19881 4.400 0.000 0.25400 13 295. 19881 5.000 17.000 1.06800 INPUT FROM: FLUX V7.8 COMBIN.FIG:bcc100 Sun Jul 11 12:09:45 PROJECTILE: E= 1.500 Z= 2.000 LATTICE : Z= 42.000 XUN= 1.57350 YUN= 1.57350 ANGSTR. IMPURITY : A= 56.0 DEBYETEMP= 505.000 DEPTH (ANGSTR)= 460.0 FWHM= 0.0 TEMPERATURE = 295.00 U1 = 0.05696 CONFIGURATION: BCC 100-Channel: Displacemnt in <110> from S to O U2 = 0.08055 ******************** FACTOR = 0.000 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.00000 0.00000 4.00000 0.00000 0.00000 4.00000 0.00000 0.00000 4.00000 1.57350 1.57350 4.00000 1.57350 1.57350 4.00000 1.57350 1.57350 4.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.02438 2 295. 19881 0.400 0.000 0.02840 3 295. 19881 0.800 0.000 0.06350 4 295. 19881 1.200 0.000 0.37509 5 295. 19881 1.600 0.000 0.52248 6 295. 19881 2.000 0.000 0.55671 7 295. 19881 2.400 0.000 0.43788 8 295. 19881 2.800 0.000 0.41171 9 295. 19881 3.200 0.000 0.36783 10 295. 19881 3.600 0.000 0.33388 11 295. 19881 4.000 0.000 0.31490 12 295. 19881 4.400 0.000 0.29839 13 295. 19881 5.000 17.000 0.62257 ******************** FACTOR = 0.125 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.19669 0.00000 4.00000 0.00000 0.19669 4.00000 0.19669 0.19669 4.00000 1.37681 1.57350 4.00000 1.57350 1.37681 4.00000 1.37681 1.37681 4.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.08979 2 295. 19881 0.400 0.000 0.15096 3 295. 19881 0.800 0.000 0.65448 4 295. 19881 1.200 0.000 0.79526 5 295. 19881 1.600 0.000 0.64516 6 295. 19881 2.000 0.000 0.55177 7 295. 19881 2.400 0.000 0.49062 8 295. 19881 2.800 0.000 0.44963 9 295. 19881 3.200 0.000 0.42488 10 295. 19881 3.600 0.000 0.41189 11 295. 19881 4.000 0.000 0.40387 12 295. 19881 4.400 0.000 0.40092 13 295. 19881 5.000 17.000 0.83323 ******************** FACTOR = 0.250 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.39338 0.00000 4.00000 0.00000 0.39338 4.00000 0.39338 0.39338 4.00000 1.18012 1.57350 4.00000 1.57350 1.18012 4.00000 1.18012 1.18012 4.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.23921 2 295. 19881 0.400 0.000 0.91197 3 295. 19881 0.800 0.000 1.09789 4 295. 19881 1.200 0.000 0.88848 5 295. 19881 1.600 0.000 0.75891 6 295. 19881 2.000 0.000 0.70605 7 295. 19881 2.400 0.000 0.67277 8 295. 19881 2.800 0.000 0.68875 9 295. 19881 3.200 0.000 0.70780 10 295. 19881 3.600 0.000 0.71298 11 295. 19881 4.000 0.000 0.71200 12 295. 19881 4.400 0.000 0.71268 13 295. 19881 5.000 17.000 1.07119 ******************** FACTOR = 0.375 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.59006 0.00000 4.00000 0.00000 0.59006 4.00000 0.59006 0.59006 4.00000 0.98344 1.57350 4.00000 1.57350 0.98344 4.00000 0.98344 0.98344 4.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.51876 2 295. 19881 0.400 0.000 1.23876 3 295. 19881 0.800 0.000 1.27555 4 295. 19881 1.200 0.000 1.13427 5 295. 19881 1.600 0.000 1.05516 6 295. 19881 2.000 0.000 1.10560 7 295. 19881 2.400 0.000 1.12334 8 295. 19881 2.800 0.000 1.10614 9 295. 19881 3.200 0.000 1.09306 10 295. 19881 3.600 0.000 1.09906 11 295. 19881 4.000 0.000 1.09652 12 295. 19881 4.400 0.000 1.09702 13 295. 19881 5.000 17.000 1.15464 ******************** FACTOR = 0.500 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.78675 0.00000 4.00000 0.00000 0.78675 4.00000 0.78675 0.78675 4.00000 0.78675 1.57350 4.00000 1.57350 0.78675 4.00000 0.78675 0.78675 4.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 0.92311 2 295. 19881 0.400 0.000 1.20464 3 295. 19881 0.800 0.000 1.28152 4 295. 19881 1.200 0.000 1.37838 5 295. 19881 1.600 0.000 1.39245 6 295. 19881 2.000 0.000 1.37222 7 295. 19881 2.400 0.000 1.35303 8 295. 19881 2.800 0.000 1.35332 9 295. 19881 3.200 0.000 1.34488 10 295. 19881 3.600 0.000 1.33990 11 295. 19881 4.000 0.000 1.34597 12 295. 19881 4.400 0.000 1.33662 13 295. 19881 5.000 17.000 1.03831 ******************** FACTOR = 0.625 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 0.98344 0.00000 4.00000 0.00000 0.98344 4.00000 0.98344 0.98344 4.00000 0.59006 1.57350 4.00000 1.57350 0.59006 4.00000 0.59006 0.59006 4.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 1.06814 2 295. 19881 0.400 0.000 1.03986 3 295. 19881 0.800 0.000 0.98304 4 295. 19881 1.200 0.000 1.11342 5 295. 19881 1.600 0.000 1.15322 6 295. 19881 2.000 0.000 1.13737 7 295. 19881 2.400 0.000 1.10868 8 295. 19881 2.800 0.000 1.09624 9 295. 19881 3.200 0.000 1.09310 10 295. 19881 3.600 0.000 1.09184 11 295. 19881 4.000 0.000 1.08687 12 295. 19881 4.400 0.000 1.09008 13 295. 19881 5.000 17.000 0.98973 ******************** FACTOR = 0.750 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 1.18012 0.00000 4.00000 0.00000 1.18012 4.00000 1.18012 1.18012 4.00000 0.39338 1.57350 4.00000 1.57350 0.39338 4.00000 0.39338 0.39338 4.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 1.34032 2 295. 19881 0.400 0.000 1.03004 3 295. 19881 0.800 0.000 0.72502 4 295. 19881 1.200 0.000 0.69776 5 295. 19881 1.600 0.000 0.68080 6 295. 19881 2.000 0.000 0.68305 7 295. 19881 2.400 0.000 0.69952 8 295. 19881 2.800 0.000 0.70649 9 295. 19881 3.200 0.000 0.70310 10 295. 19881 3.600 0.000 0.70206 11 295. 19881 4.000 0.000 0.70304 12 295. 19881 4.400 0.000 0.70365 13 295. 19881 5.000 17.000 1.05459 ******************** FACTOR = 0.875 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 1.37681 0.00000 4.00000 0.00000 1.37681 4.00000 1.37681 1.37681 4.00000 0.19669 1.57350 4.00000 1.57350 0.19669 4.00000 0.19669 0.19669 4.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 1.59986 2 295. 19881 0.400 0.000 0.58029 3 295. 19881 0.800 0.000 0.63293 4 295. 19881 1.200 0.000 0.57027 5 295. 19881 1.600 0.000 0.47070 6 295. 19881 2.000 0.000 0.42344 7 295. 19881 2.400 0.000 0.39615 8 295. 19881 2.800 0.000 0.37834 9 295. 19881 3.200 0.000 0.37317 10 295. 19881 3.600 0.000 0.37409 11 295. 19881 4.000 0.000 0.37474 12 295. 19881 4.400 0.000 0.37668 13 295. 19881 5.000 17.000 1.17532 ******************** FACTOR = 1.000 ******************** SITE(S) : X(ANGSTR.) Y(ANGSTR.) WEIGHT 1.57350 0.00000 4.00000 0.00000 1.57350 4.00000 1.57350 1.57350 4.00000 0.00000 1.57350 4.00000 1.57350 0.00000 4.00000 0.00000 0.00000 4.00000 ANG TEMP TRACKS THETA PHI YIELD 1 295. 19881 0.000 0.000 1.70175 2 295. 19881 0.400 0.000 0.49470 3 295. 19881 0.800 0.000 0.39553 4 295. 19881 1.200 0.000 0.45836 5 295. 19881 1.600 0.000 0.37717 6 295. 19881 2.000 0.000 0.36769 7 295. 19881 2.400 0.000 0.30731 8 295. 19881 2.800 0.000 0.29195 9 295. 19881 3.200 0.000 0.26420 10 295. 19881 3.600 0.000 0.25286 11 295. 19881 4.000 0.000 0.24462 12 295. 19881 4.400 0.000 0.24024 13 295. 19881 5.000 17.000 1.05580 (STOP) Stop the program (EOF) write end-of-file record to disk file Do yield calculation for... (VEC) several vector sites one vibration amplitude (SITE) one site several vibration amplitudes (SI) all standard sites in Si (IIIV) all standard sites in 3-5 (III-V) (BCC) all standard sites in BCC Give option. Default=BCC : rm -f fity.out fity.ps fity.fit fityim.view Automatic graphic display, or only with Graph command? Auto/Graph: Automatic graphics T PGPLOT version v5.2.2 graphics output [screen| file | both ]: give experimental data file name: give yimp file name: 2: *************** FACTOR = 1.000 ******************** 3: *************** FACTOR = 1.000 ******************** 4: *************** FACTOR = 1.000 ******************** YMP FILE: ./Mo100.ymp , NCOMP= 4 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj 1200C anneal Mo[100] yield NUMBER OF ANGLES: 38 IVAR: 1 EXPERIMENTAL DATA: -3.75: 110141. -3.35: 114226. -2.95: 120377. -2.55: 127675. -2.15: 136922. -1.75: 147303. -1.35: 158132. -0.95: 160045. -0.75: 135034. -0.65: 107215. -0.55: 81218. -0.45: 63836. -0.35: 43676. -0.25: 30269. -0.15: 20625. -0.05: 17425. 0.05: 15217. 0.15: 13940. 0.25: 12476. 0.35: 12451. 0.45: 11963. 0.55: 11891. 0.65: 12158. 0.75: 13015. 0.85: 13566. 0.95: 14931. 1.05: 17519. 1.15: 20450. 1.25: 26944. 1.45: 69836. 1.85: 160667. 2.25: 159764. 2.65: 148877. 3.05: 136378. 3.45: 125290. 3.85: 116923. 4.25: 111340. 5.25: 376579. Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj V0: V0::-0.24000 VSTEP: VSTEP:: 1.0000 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj GIVE NJ = NUMBER OF COMPONENTS GIVE NJ = NUMBER OF COMPONENTS: 1 COMPONENT NRS: COMPONENT NRS:: 1 ANGLE 1 0.000000 0.000000 0.027025 ANGLE 2 0.400000 0.000000 0.029557 ANGLE 3 0.800000 0.000000 0.066680 ANGLE 4 1.200000 0.000000 0.385971 ANGLE 5 1.600000 0.000000 0.563935 ANGLE 6 2.000000 0.000000 0.607691 ANGLE 7 2.400000 0.000000 0.489200 ANGLE 8 2.800000 0.000000 0.445803 ANGLE 9 3.200000 0.000000 0.394098 ANGLE 10 3.600000 0.000000 0.368193 ANGLE 11 4.000000 0.000000 0.342548 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA .. 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA ..: 0 PARAMETERS FOR EQUAL WEIGHTS FIT: 315840.6250 chisq/df= 10.956 1200C anneal Mo[100] yield 1 RANFRAC=0 COMPONENT NRS: 1 CALIBRATION:V0,VSTEP= -0.240 1.000 WEIGHT:CONST,LIN= 0.010 0.040 PARAMETERS AND ESTIMATED ERRORS FOR WEIGHTED FIT: J B(J) DB(J) B(J) [SCALED] 1310414.37500 14511.52051 1.00000 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj GIVE NJ = NUMBER OF COMPONENTS GIVE NJ = NUMBER OF COMPONENTS: 1 COMPONENT NRS: COMPONENT NRS:: 2 ANGLE 1 0.000000 0.000000 0.024613 ANGLE 2 0.400000 0.000000 0.028225 ANGLE 3 0.800000 0.000000 0.069678 ANGLE 4 1.200000 0.000000 0.388916 ANGLE 5 1.600000 0.000000 0.516973 ANGLE 6 2.000000 0.000000 0.555637 ANGLE 7 2.400000 0.000000 0.445080 ANGLE 8 2.800000 0.000000 0.405431 ANGLE 9 3.200000 0.000000 0.362067 ANGLE 10 3.600000 0.000000 0.338342 ANGLE 11 4.000000 0.000000 0.315395 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA .. 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA ..: 0 PARAMETERS FOR EQUAL WEIGHTS FIT: 341036.2500 chisq/df= 9.429 1200C anneal Mo[100] yield 2 RANFRAC=0 COMPONENT NRS: 2 CALIBRATION:V0,VSTEP= -0.240 1.000 WEIGHT:CONST,LIN= 0.010 0.040 PARAMETERS AND ESTIMATED ERRORS FOR WEIGHTED FIT: J B(J) DB(J) B(J) [SCALED] 1332346.18750 14815.56836 1.00000 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj GIVE NJ = NUMBER OF COMPONENTS GIVE NJ = NUMBER OF COMPONENTS: 1 COMPONENT NRS: COMPONENT NRS:: 3 ANGLE 1 0.000000 0.000000 0.029767 ANGLE 2 0.400000 0.000000 0.035355 ANGLE 3 0.800000 0.000000 0.116111 ANGLE 4 1.200000 0.000000 0.470562 ANGLE 5 1.600000 0.000000 0.534359 ANGLE 6 2.000000 0.000000 0.553789 ANGLE 7 2.400000 0.000000 0.447563 ANGLE 8 2.800000 0.000000 0.406597 ANGLE 9 3.200000 0.000000 0.366451 ANGLE 10 3.600000 0.000000 0.343362 ANGLE 11 4.000000 0.000000 0.321652 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA .. 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA ..: 0 PARAMETERS FOR EQUAL WEIGHTS FIT: 322018.4062 chisq/df= 9.042 1200C anneal Mo[100] yield 3 RANFRAC=0 COMPONENT NRS: 3 CALIBRATION:V0,VSTEP= -0.240 1.000 WEIGHT:CONST,LIN= 0.010 0.040 PARAMETERS AND ESTIMATED ERRORS FOR WEIGHTED FIT: J B(J) DB(J) B(J) [SCALED] 1306720.21875 13041.77148 1.00000 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj GIVE NJ = NUMBER OF COMPONENTS GIVE NJ = NUMBER OF COMPONENTS: 1 COMPONENT NRS: COMPONENT NRS:: 4 ANGLE 1 0.000000 0.000000 0.035877 ANGLE 2 0.400000 0.000000 0.044935 ANGLE 3 0.800000 0.000000 0.180318 ANGLE 4 1.200000 0.000000 0.534938 ANGLE 5 1.600000 0.000000 0.549392 ANGLE 6 2.000000 0.000000 0.551565 ANGLE 7 2.400000 0.000000 0.451417 ANGLE 8 2.800000 0.000000 0.409674 ANGLE 9 3.200000 0.000000 0.372050 ANGLE 10 3.600000 0.000000 0.349883 ANGLE 11 4.000000 0.000000 0.329730 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA .. 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA ..: 0 PARAMETERS FOR EQUAL WEIGHTS FIT: 301410.3438 chisq/df= 12.808 1200C anneal Mo[100] yield 4 RANFRAC=0 COMPONENT NRS: 4 CALIBRATION:V0,VSTEP= -0.240 1.000 WEIGHT:CONST,LIN= 0.010 0.040 PARAMETERS AND ESTIMATED ERRORS FOR WEIGHTED FIT: J B(J) DB(J) B(J) [SCALED] 1274820.93750 13709.96875 1.00000 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj end of fityim fityim.file Automatic graphic display, or only with Graph command? Auto/Graph: Automatic graphics F PGPLOT version v5.2.2 graphics output [screen| file | both ]: give experimental data file name: give yimp file name: 2: *************** FACTOR = 1.000 ******************** 3: *************** FACTOR = 1.000 ******************** 4: *************** FACTOR = 1.000 ******************** YMP FILE: ./Mo100.ymp , NCOMP= 4 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj 1200C anneal Mo[100] yield NUMBER OF ANGLES: 38 IVAR: 1 EXPERIMENTAL DATA: -3.75: 110141. -3.35: 114226. -2.95: 120377. -2.55: 127675. -2.15: 136922. -1.75: 147303. -1.35: 158132. -0.95: 160045. -0.75: 135034. -0.65: 107215. -0.55: 81218. -0.45: 63836. -0.35: 43676. -0.25: 30269. -0.15: 20625. -0.05: 17425. 0.05: 15217. 0.15: 13940. 0.25: 12476. 0.35: 12451. 0.45: 11963. 0.55: 11891. 0.65: 12158. 0.75: 13015. 0.85: 13566. 0.95: 14931. 1.05: 17519. 1.15: 20450. 1.25: 26944. 1.45: 69836. 1.85: 160667. 2.25: 159764. 2.65: 148877. 3.05: 136378. 3.45: 125290. 3.85: 116923. 4.25: 111340. 5.25: 376579. Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj V0: V0::-0.24000 VSTEP: VSTEP:: 1.0000 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj GIVE NJ = NUMBER OF COMPONENTS GIVE NJ = NUMBER OF COMPONENTS: 1 COMPONENT NRS: COMPONENT NRS:: 1 ANGLE 1 0.000000 0.000000 0.027025 ANGLE 2 0.400000 0.000000 0.029557 ANGLE 3 0.800000 0.000000 0.066680 ANGLE 4 1.200000 0.000000 0.385971 ANGLE 5 1.600000 0.000000 0.563935 ANGLE 6 2.000000 0.000000 0.607691 ANGLE 7 2.400000 0.000000 0.489200 ANGLE 8 2.800000 0.000000 0.445803 ANGLE 9 3.200000 0.000000 0.394098 ANGLE 10 3.600000 0.000000 0.368193 ANGLE 11 4.000000 0.000000 0.342548 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA .. 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA ..: 0 PARAMETERS FOR EQUAL WEIGHTS FIT: 315840.6250 chisq/df= 10.956 1200C anneal Mo[100] yield 1 RANFRAC=0 COMPONENT NRS: 1 CALIBRATION:V0,VSTEP= -0.240 1.000 WEIGHT:CONST,LIN= 0.010 0.040 PARAMETERS AND ESTIMATED ERRORS FOR WEIGHTED FIT: J B(J) DB(J) B(J) [SCALED] 1310414.37500 14511.52051 1.00000 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj TEXT FOR GRAPH [40 CHAR.]: New frame? Yes or No: Separate components? Yes or No:Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj GIVE NJ = NUMBER OF COMPONENTS GIVE NJ = NUMBER OF COMPONENTS: 1 COMPONENT NRS: COMPONENT NRS:: 2 ANGLE 1 0.000000 0.000000 0.024613 ANGLE 2 0.400000 0.000000 0.028225 ANGLE 3 0.800000 0.000000 0.069678 ANGLE 4 1.200000 0.000000 0.388916 ANGLE 5 1.600000 0.000000 0.516973 ANGLE 6 2.000000 0.000000 0.555637 ANGLE 7 2.400000 0.000000 0.445080 ANGLE 8 2.800000 0.000000 0.405431 ANGLE 9 3.200000 0.000000 0.362067 ANGLE 10 3.600000 0.000000 0.338342 ANGLE 11 4.000000 0.000000 0.315395 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA .. 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA ..: 0 PARAMETERS FOR EQUAL WEIGHTS FIT: 341036.2500 chisq/df= 9.429 Mo [100] 1200C PRAAK 2 RANFRAC=0 COMPONENT NRS: 2 CALIBRATION:V0,VSTEP= -0.240 1.000 WEIGHT:CONST,LIN= 0.010 0.040 PARAMETERS AND ESTIMATED ERRORS FOR WEIGHTED FIT: J B(J) DB(J) B(J) [SCALED] 1332346.18750 14815.56836 1.00000 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj TEXT FOR GRAPH [40 CHAR.]: New frame? Yes or No: Separate components? Yes or No:Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj GIVE NJ = NUMBER OF COMPONENTS GIVE NJ = NUMBER OF COMPONENTS: 1 COMPONENT NRS: COMPONENT NRS:: 3 ANGLE 1 0.000000 0.000000 0.029767 ANGLE 2 0.400000 0.000000 0.035355 ANGLE 3 0.800000 0.000000 0.116111 ANGLE 4 1.200000 0.000000 0.470562 ANGLE 5 1.600000 0.000000 0.534359 ANGLE 6 2.000000 0.000000 0.553789 ANGLE 7 2.400000 0.000000 0.447563 ANGLE 8 2.800000 0.000000 0.406597 ANGLE 9 3.200000 0.000000 0.366451 ANGLE 10 3.600000 0.000000 0.343362 ANGLE 11 4.000000 0.000000 0.321652 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA .. 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA ..: 0 PARAMETERS FOR EQUAL WEIGHTS FIT: 322018.4062 chisq/df= 9.042 Mo [100] 1200C u1=0.06 3 RANFRAC=0 COMPONENT NRS: 3 CALIBRATION:V0,VSTEP= -0.240 1.000 WEIGHT:CONST,LIN= 0.010 0.040 PARAMETERS AND ESTIMATED ERRORS FOR WEIGHTED FIT: J B(J) DB(J) B(J) [SCALED] 1306720.21875 13041.77148 1.00000 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj TEXT FOR GRAPH [40 CHAR.]: New frame? Yes or No: Separate components? Yes or No:Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj GIVE NJ = NUMBER OF COMPONENTS GIVE NJ = NUMBER OF COMPONENTS: 1 COMPONENT NRS: COMPONENT NRS:: 4 ANGLE 1 0.000000 0.000000 0.035877 ANGLE 2 0.400000 0.000000 0.044935 ANGLE 3 0.800000 0.000000 0.180318 ANGLE 4 1.200000 0.000000 0.534938 ANGLE 5 1.600000 0.000000 0.549392 ANGLE 6 2.000000 0.000000 0.551565 ANGLE 7 2.400000 0.000000 0.451417 ANGLE 8 2.800000 0.000000 0.409674 ANGLE 9 3.200000 0.000000 0.372050 ANGLE 10 3.600000 0.000000 0.349883 ANGLE 11 4.000000 0.000000 0.329730 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA .. 0 OR -1: NO RANDOM FRACTION/ <0: NO SCALING OF DATA ..: 0 PARAMETERS FOR EQUAL WEIGHTS FIT: 301410.3438 chisq/df= 12.808 Mo [100] 1200C u1=0.075 4 RANFRAC=0 COMPONENT NRS: 4 CALIBRATION:V0,VSTEP= -0.240 1.000 WEIGHT:CONST,LIN= 0.010 0.040 PARAMETERS AND ESTIMATED ERRORS FOR WEIGHTED FIT: J B(J) DB(J) B(J) [SCALED] 1274820.93750 13709.96875 1.00000 Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj TEXT FOR GRAPH [40 CHAR.]: New frame? Yes or No: Separate components? Yes or No:Exp,Theory,Ranfrac,Calibrate,Weight,Graph,Output,Stop,Limit,Fix,Xj end of fityim