---------------------------------------------- Archiving GARNET2COPY.EXP as GARNET2COPY.O01 ---------------------------------------------- ---------------------------------------------- Archiving GARNET2COPY.EXP as GARNET2COPY.O03 ---------------------------------------------- 1ttrium Iron Garnet tutorial Version Mar 29 15:35:01 2006 Page 1 |---------------------------------------------------------| | Program POWPREF Version MacOSX | | Prepares powder histograms for least-squares refinement | | Distributed on Tue Sep 13 14:13:19 2005 | |---------------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The last history record is : HSTRY 7 EXPGUI 1.77 1.46 (2 changes) -- 03/29/06 15:34:59 Data for bank 1 read from file garnet.raw The powder pattern has 2678 channels with 1 bins per channel Histogram weight factor is 1.00000 No fixed background points for this powder pattern The 2 excluded regions are (in deg): Exclude from: to: from: to: from: to: from: to: 0.0000 0.0000 159.0000 1000.0000 Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg The minimum possible weighted residual for this histogram is 0.0267 Histogram no. 1 on file GARNET2COPY.P01 updated with new excluded regions, background and incident spectrum data. CPU time = 0.01 to update histogram Lattice parameters for phase 1 are: a,b,c = 12.190000 12.190000 12.190000 angles = 90.000 90.000 90.000 volume = 1811.386 Profile function 1 for phase no. 1 has the coefficients p1-p 6: 0.354031E+03 -0.760404E+03 0.651592E+03 0.000000E+00 0.000000E+00 0.000000E+00 cutoff on the wings at 0.010 of maximum Minimum d-spacing used to generate reflections 0.9668 for phase 1 Minimum d-spacing used to generate reflections 0.9963 for phase 1 Minimum d-spacing for matching reflections 0.9706 Estimated number of reflections to be generated is 305 Number of reflections generated for phase 1 is 92 Total number of reflections generated for all phases is 92 CPU time = 0.02 sec. to generate reflections. CPU time = 0.01 sec. to locate reflection limits. CPU time = 0.00 sec. to match reflection ranges to powder pattern The maximum number of reflections contributing to any profile point is 5 CPU time = 0.01 sec. to update file 1ttrium Iron Garnet tutorial Version Mar 29 15:37:25 2006 Page 1 |----------------------------------------------------| | Program GENLES Version MacOSX | | General crystal structure refinement program | | Magnetic structure refinement added by M. Yethiraj | | Revised and corrected by Larson and Von Dreele | | Distributed on Tue Sep 13 14:13:15 2005 | |----------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The experiment file is: GARNET2COPY.EXP The last history record is : HSTRY 8 POWPREF MacOSX Mar 29 15:35:01 2006 Print summary shift/esd data after last cycle Maximum number of cycles is 3 Marquardt factor for matrix inversion = 1.00 Convergence for Sum(shift/esd)**2 less than 0.01 I/SigI cut-off is 1.00 Structure factors will be extracted from histogram 1 using extraction method codes 0 0 0 0 0 0 0 0 0 The atomic and magnetic scattering factors for 4 types of atoms are: Atom type b-len a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c g Y 0.775 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 Mag. ff : 0.5915 67.6080 1.5123 17.9000 -1.1130 14.1360 0.0000 0.0000 0.0080 Mag. ff : 14.4084 44.6580 5.1045 14.9040 -0.0535 3.3190 0.0000 0.0000 0.0028 2.000 FE 0.954 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114 Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000 AL 0.345 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa Y f' 0.006 -0.106 -0.386 -2.951 -0.406 0.000 0.000 0.000 0.000 0.000 f" 4.002 3.009 2.025 3.542 2.411 0.000 0.000 0.000 0.000 0.000 FE f' -1.339 -2.095 -1.179 0.301 0.244 0.000 0.000 0.000 0.000 0.000 f" 0.764 0.566 3.204 0.845 0.545 0.000 0.000 0.000 0.000 0.000 AL f' 0.318 0.269 0.204 0.056 0.032 0.000 0.000 0.000 0.000 0.000 f" 0.522 0.381 0.246 0.052 0.031 0.000 0.000 0.000 0.000 0.000 O f' 0.090 0.069 0.047 0.008 0.003 0.000 0.000 0.000 0.000 0.000 f" 0.073 0.052 0.032 0.006 0.004 0.000 0.000 0.000 0.000 0.000 1ttrium Iron Garnet tutorial GENLES Version MacOSX Mar 29 15:37:25 2006 Page 2 Space group I a 3 d The lattice is centric I-centered cubic Laue symmetry m3m Multiplicity of a general site is 96 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X Y 1/2-Z ( 5) 1/2-Z 1/2+X Y ( 6) Y 1/2-Z 1/2+X ( 7) -Z 1/2+X 1/2-Y ( 8) 1/2-Y -Z 1/2+X ( 9) 1/2+Y 1/2-Z -X (10) -X 1/2+Y 1/2-Z (11) 1/2-Z -X 1/2+Y (12) 1/2+X 1/2-Y -Z (13) 1/4+Y 1/4+X 1/4+Z (14) 1/4+Z 1/4+Y 1/4+X (15) 1/4+X 1/4+Z 1/4+Y (16) 3/4+Y 1/4+X 1/4-Z (17) 1/4-Z 3/4+Y 1/4+X (18) 1/4+X 1/4-Z 3/4+Y (19) 3/4-Z 3/4+Y 1/4-X (20) 1/4-X 3/4-Z 3/4+Y (21) 3/4+X 1/4-Z 3/4-Y (22) 3/4-Y 3/4+X 1/4-Z (23) 1/4-Z 3/4-Y 3/4+X (24) 3/4+Y 1/4-X 3/4-Z The atom positions read in are: (all variable numbers (pn) are in hexadecimal) Type seq. At. name mult symm frac pn X pn Y pn Z pn u11 pn u22 pn u33 pn u12 pn u13 pn u23 pn Y 1 Y1 24222(100) 1.0000 0 0.1250 0 0.0000 0 0.2500 0 1.0 0 FE 2 FE2 16 -3(111) 0.6000 0 0.0000 0 0.0000 0 0.0000 0 1.0 0 AL 3 AL3 16 -3(111) 0.4000 0 0.0000 0 0.0000 0 0.0000 0 1.0 0 AL 4 AL4 24 -4(100) 0.7500 0 0.3750 0 0.0000 0 0.2500 0 1.0 0 FE 5 FE5 24 -4(100) 0.2500 0 0.3750 0 0.0000 0 0.2500 0 1.0 0 O 6 O6 96 1 1.0000 0-0.0300 0 0.0500 0 0.1500 0 1.0 0 Lattice parameters for phase 1 are: a b c alpha beta gamma 12.190000 12.190000 12.190000 90.0000 90.0000 90.0000 Phase/element fractions for phase no. 1 Hist Elm: PNC 1 1 nc Fraction: 1.0000 0 Dmp/Cnst: 0 0.000 0 Histogram scale factors: Hist/Typ: 1 PNC pn Scale : 1.0000 1 Dmp/Cnst: 0 1.000 1 Absorption coefficients for powder data: 1ttrium Iron Garnet tutorial GENLES Version MacOSX Mar 29 15:37:25 2006 Page 3 Hist/Typ: 1 PNC 0 pn Absc 1. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Absc 2. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Diffractometer constants for powder data: No. Type Lam 1 pn Zero pn Cnstr cn Damp 1 PNC 1.9090000 0 -7.300 0 0.000 0 0 Extinction coefficients for phase no. 1: Hist/Typ: 1 PNC pn Extinct.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Radiation damage coefficients for phase no. 1: Hist/Typ: 1 PNC pn Rad.dam.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Preferred orientation coeffs. for phase no. 1 histogram no. 1: Axis : 1 pn Dir./typ: 0.0 0.0 1.0 0 PO ratio: 1.0000 0 Dmp/Cnst: 0 0.000 0 PO frac.: 1.0000 0 Dmp/Cnst: 0 0.000 0 Profile coeff. for function type 1, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0: Coeff. : U pn V pn W pn asym pn F1 pn F2 pn Value : 3.540E+02 0-7.604E+02 0 6.516E+02 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 Diffuse scattering coefficients for powder data: No diffuse scattering coefficients for histogram 1 Background coefficients for powder data: Histogram no.: 1 Damping factor: 0 Use all points: Y Cosine Fourier series Param. : 1 pn 2 pn 3 pn Coeff. : 0.10000E+01 2 0.00000E+00 3 0.00000E+00 4 The constraint matrix has 4 terms 1ttrium Iron Garnet tutorial GENLES Version MacOSX Mar 29 15:37:25 2006 Page 4 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 3.71438E+06 0.9956 0.9956 0.9956 0.9956 0.005 0.978 Powder totals 2678 3.71438E+06 0.9956 0.9956 0.9956 0.9956 0.005 No serial correlation in fit at 90% confidence for 1.882 < DWd < 2.118 Cycle 1 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 3.7144E+06 ( 5.0755E+04) Reduced CHI**2 = 1389. for 4 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.9998 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.2917*10.0**( 0) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Calculated unit cell formula weight: 5199.198, density: 4.766gm/cm**3 Histogram scale factors: Histogram: 1 PNC Scale : 2081.90 Sigmas : 101.059 Shift/esd: 20.59 Histogram scale factor sum(shift/error)**2 : 423.99 Background coefficients for histogram no. 1: Param. : 1 2 3 Coeff. : 1.510589E+02 2.330329E+01 1.781759E+01 Sigmas : 6.754441E+00 8.523974E+00 9.079687E+00 Shift/esd: 22.22 2.73 1.96 Background coef. sum(shift/error)**2 : 504.89 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 1: 928.88 Time: 0.11 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Mar 29 15:37:25 2006 Page 5 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 4.85121E+05 0.3598 0.2484 0.4652 0.3564 0.080 0.978 Powder totals 2678 4.85121E+05 0.3598 0.2484 0.4652 0.3564 0.080 No serial correlation in fit at 90% confidence for 1.882 < DWd < 2.118 Cycle 2 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 4.8512E+05 ( 6.5971E+03) Reduced CHI**2 = 181.4 for 4 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.3445 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.2917*10.0**( 0) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Calculated unit cell formula weight: 5199.198, density: 4.766gm/cm**3 Histogram scale factors: Histogram: 1 PNC Scale : 2081.89 Sigmas : 36.5220 Shift/esd: 0.00 Histogram scale factor sum(shift/error)**2 : 0.00 Background coefficients for histogram no. 1: Param. : 1 2 3 Coeff. : 1.510597E+02 2.330308E+01 1.781840E+01 Sigmas : 2.441019E+00 3.080520E+00 3.281351E+00 Shift/esd: 0.00 0.00 0.00 Background coef. sum(shift/error)**2 : 0.00 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 2: 0.00 Time: 0.11 sec Summary table of shift/esd for all variables Name Cycle 1 Cycle 2 1HSCL 20.59 0.00 1BK 1 22.22 0.00 1BK 2 2.73 0.00 1BK 3 1.96 0.00 Fraction reversals 0.0000 Number of shift/esds over ranges: 0< 10% 0 4 10< 20% 0 0 20< 40% 0 0 40< 80% 0 0 80< 160% 0 0 160< 320% 2 0 320< 640% 0 0 > 640% 2 0 Convergence was achieved ---------------------------------------------- Archiving GARNET2COPY.EXP as GARNET2COPY.O05 ---------------------------------------------- 1ttrium Iron Garnet tutorial Version Apr 3 15:05:39 2006 Page 1 |---------------------------------------------------------| | Program POWPREF Version MacOSX | | Prepares powder histograms for least-squares refinement | | Distributed on Tue Sep 13 14:13:19 2005 | |---------------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The last history record is : HSTRY 10 EXPGUI 1.77 1.46 (2 changes) -- 04/03/06 15:05:37 Data for bank 1 read from file garnet.raw The powder pattern has 2678 channels with 1 bins per channel Histogram weight factor is 1.00000 No fixed background points for this powder pattern The 2 excluded regions are (in deg): Exclude from: to: from: to: from: to: from: to: 0.0000 0.0000 159.0000 1000.0000 Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg The minimum possible weighted residual for this histogram is 0.0267 Histogram no. 1 on file GARNET2COPY.P01 updated with new excluded regions, background and incident spectrum data. CPU time = 0.01 to update histogram Lattice parameters for phase 1 are: a,b,c = 12.190000 12.190000 12.190000 angles = 90.000 90.000 90.000 volume = 1811.386 Profile function 1 for phase no. 1 has the coefficients p1-p 6: 0.354031E+03 -0.760404E+03 0.651592E+03 0.000000E+00 0.000000E+00 0.000000E+00 cutoff on the wings at 0.010 of maximum Minimum d-spacing used to generate reflections 0.9668 for phase 1 Minimum d-spacing used to generate reflections 0.9963 for phase 1 Minimum d-spacing for matching reflections 0.9706 Estimated number of reflections to be generated is 305 Number of reflections generated for phase 1 is 92 Total number of reflections generated for all phases is 92 CPU time = 0.03 sec. to generate reflections. CPU time = 0.01 sec. to locate reflection limits. CPU time = 0.00 sec. to match reflection ranges to powder pattern The maximum number of reflections contributing to any profile point is 5 CPU time = 0.01 sec. to update file 1ttrium Iron Garnet tutorial Version Apr 3 15:06:09 2006 Page 1 |----------------------------------------------------| | Program GENLES Version MacOSX | | General crystal structure refinement program | | Magnetic structure refinement added by M. Yethiraj | | Revised and corrected by Larson and Von Dreele | | Distributed on Tue Sep 13 14:13:15 2005 | |----------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The experiment file is: GARNET2COPY.EXP The last history record is : HSTRY 11 POWPREF MacOSX Apr 3 15:05:39 2006 Print summary shift/esd data after last cycle Maximum number of cycles is 3 Marquardt factor for matrix inversion = 1.00 Convergence for Sum(shift/esd)**2 less than 0.01 I/SigI cut-off is 1.00 Structure factors will be extracted from histogram 1 using extraction method codes 0 0 0 0 0 0 0 0 0 The atomic and magnetic scattering factors for 4 types of atoms are: Atom type b-len a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c g Y 0.775 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 Mag. ff : 0.5915 67.6080 1.5123 17.9000 -1.1130 14.1360 0.0000 0.0000 0.0080 Mag. ff : 14.4084 44.6580 5.1045 14.9040 -0.0535 3.3190 0.0000 0.0000 0.0028 2.000 FE 0.954 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114 Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000 AL 0.345 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa Y f' 0.006 -0.106 -0.386 -2.951 -0.406 0.000 0.000 0.000 0.000 0.000 f" 4.002 3.009 2.025 3.542 2.411 0.000 0.000 0.000 0.000 0.000 FE f' -1.339 -2.095 -1.179 0.301 0.244 0.000 0.000 0.000 0.000 0.000 f" 0.764 0.566 3.204 0.845 0.545 0.000 0.000 0.000 0.000 0.000 AL f' 0.318 0.269 0.204 0.056 0.032 0.000 0.000 0.000 0.000 0.000 f" 0.522 0.381 0.246 0.052 0.031 0.000 0.000 0.000 0.000 0.000 O f' 0.090 0.069 0.047 0.008 0.003 0.000 0.000 0.000 0.000 0.000 f" 0.073 0.052 0.032 0.006 0.004 0.000 0.000 0.000 0.000 0.000 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:06:09 2006 Page 2 Space group I a 3 d The lattice is centric I-centered cubic Laue symmetry m3m Multiplicity of a general site is 96 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X Y 1/2-Z ( 5) 1/2-Z 1/2+X Y ( 6) Y 1/2-Z 1/2+X ( 7) -Z 1/2+X 1/2-Y ( 8) 1/2-Y -Z 1/2+X ( 9) 1/2+Y 1/2-Z -X (10) -X 1/2+Y 1/2-Z (11) 1/2-Z -X 1/2+Y (12) 1/2+X 1/2-Y -Z (13) 1/4+Y 1/4+X 1/4+Z (14) 1/4+Z 1/4+Y 1/4+X (15) 1/4+X 1/4+Z 1/4+Y (16) 3/4+Y 1/4+X 1/4-Z (17) 1/4-Z 3/4+Y 1/4+X (18) 1/4+X 1/4-Z 3/4+Y (19) 3/4-Z 3/4+Y 1/4-X (20) 1/4-X 3/4-Z 3/4+Y (21) 3/4+X 1/4-Z 3/4-Y (22) 3/4-Y 3/4+X 1/4-Z (23) 1/4-Z 3/4-Y 3/4+X (24) 3/4+Y 1/4-X 3/4-Z The atom positions read in are: (all variable numbers (pn) are in hexadecimal) Type seq. At. name mult symm frac pn X pn Y pn Z pn u11 pn u22 pn u33 pn u12 pn u13 pn u23 pn Y 1 Y1 24222(100) 1.0000 0 0.1250 0 0.0000 0 0.2500 0 1.0 0 FE 2 FE2 16 -3(111) 0.6000 0 0.0000 0 0.0000 0 0.0000 0 1.0 0 AL 3 AL3 16 -3(111) 0.4000 0 0.0000 0 0.0000 0 0.0000 0 1.0 0 AL 4 AL4 24 -4(100) 0.7500 0 0.3750 0 0.0000 0 0.2500 0 1.0 0 FE 5 FE5 24 -4(100) 0.2500 0 0.3750 0 0.0000 0 0.2500 0 1.0 0 O 6 O6 96 1 1.0000 0-0.0300 0 0.0500 0 0.1500 0 1.0 0 Lattice parameters for phase 1 are: a b c alpha beta gamma 12.190000 12.190000 12.190000 90.0000 90.0000 90.0000 These cell parameters will be refined Reciprocal metric tensor elements: damp= 0 Element : g11 pn g22 pn g33 pn 2*g12 pn 2*g13 pn 2*g23 pn Value : 6.72965E-03 1 6.72965E-03 2 6.72965E-03 3 5.88325E-10 0 5.88325E-10 0 5.88325E-10 0 Constr. : 1.000 1 1.000 1 1.000 1 0.000 0 0.000 0 0.000 0 Phase/element fractions for phase no. 1 Hist Elm: PNC 1 1 nc Fraction: 1.0000 0 Dmp/Cnst: 0 0.000 0 Histogram scale factors: Hist/Typ: 1 PNC pn Scale : 2081.9 4 Dmp/Cnst: 0 1.000 2 Absorption coefficients for powder data: 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:06:09 2006 Page 3 Hist/Typ: 1 PNC 0 pn Absc 1. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Absc 2. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Diffractometer constants for powder data: No. Type Lam 1 pn Zero pn Cnstr cn Damp 1 PNC 1.9090000 0 -7.300 5 1.000 3 0 Extinction coefficients for phase no. 1: Hist/Typ: 1 PNC pn Extinct.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Radiation damage coefficients for phase no. 1: Hist/Typ: 1 PNC pn Rad.dam.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Preferred orientation coeffs. for phase no. 1 histogram no. 1: Axis : 1 pn Dir./typ: 0.0 0.0 1.0 0 PO ratio: 1.0000 0 Dmp/Cnst: 0 0.000 0 PO frac.: 1.0000 0 Dmp/Cnst: 0 0.000 0 Profile coeff. for function type 1, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0: Coeff. : U pn V pn W pn asym pn F1 pn F2 pn Value : 3.540E+02 0-7.604E+02 0 6.516E+02 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 Diffuse scattering coefficients for powder data: No diffuse scattering coefficients for histogram 1 Background coefficients for powder data: Histogram no.: 1 Damping factor: 0 Use all points: Y Cosine Fourier series Param. : 1 pn 2 pn 3 pn Coeff. : 0.15106E+03 6 0.23303E+02 7 0.17818E+02 8 The constraint matrix has 8 terms 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:06:09 2006 Page 4 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 4.85121E+05 0.3598 0.2484 0.4652 0.3564 0.080 0.978 Powder totals 2678 4.85121E+05 0.3598 0.2484 0.4652 0.3564 0.080 No serial correlation in fit at 90% confidence for 1.884 < DWd < 2.116 Cycle 3 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 4.8512E+05 ( 6.5996E+03) Reduced CHI**2 = 181.6 for 6 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.3445 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.3182*10.0**( -1) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Calculated unit cell formula weight: 5199.198, density: 4.766gm/cm**3 Histogram scale factors: Histogram: 1 PNC Scale : 2704.11 Sigmas : 39.2692 Shift/esd: 15.84 Histogram scale factor sum(shift/error)**2 : 251.05 Lattice parameters for powder data: Phase 1 a b c alpha beta gamma volume Value : 12.176754 12.176754 12.176754 90.000 90.000 90.000 1805.488 Sigmas : 0.000891 0.000891 0.000891 0.000 0.000 0.000 0.396 Recprocal metric tensor shift factor = 100% Recprocal metric tensor sum(shift/error)**2 : 661.02 Diffractometer coefficients for powder data: Histogram : 1 PNC C/L1/R/2Th: 1.90900 Sigmas : 0.00000 Shift/esd : 0.00 Dif A/Pola: Sigmas : Shift/esd : 0.00 Zero : -5.19285 Sigmas : 0.934723 Shift/esd : 0.00 Dif. Cons. Sum(shift/error)**2 : 5.08 Background coefficients for histogram no. 1: Param. : 1 2 3 Coeff. : 1.501368E+02 1.525839E+01 1.222671E+01 Sigmas : 2.446795E+00 3.108926E+00 3.291996E+00 Shift/esd: -0.38 -2.59 -1.70 Background coef. sum(shift/error)**2 : 9.72 CPU times for matrix build 0.11 sec; matrix inversion 0.01 sec Final variable sum((shift/esd)**2) for cycle 3: 486.20 Time: 0.11 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:06:10 2006 Page 5 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 69127. 0.1358 0.1153 0.1699 0.1476 0.100 0.969 Powder totals 2678 69127. 0.1358 0.1153 0.1699 0.1476 0.100 No serial correlation in fit at 90% confidence for 1.884 < DWd < 2.116 Cycle 4 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 6.9127E+04 ( 9.0907E+02) Reduced CHI**2 = 25.87 for 6 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.1680 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.4567*10.0**( -1) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Calculated unit cell formula weight: 5199.198, density: 4.782gm/cm**3 Histogram scale factors: Histogram: 1 PNC Scale : 3209.46 Sigmas : 16.0482 Shift/esd: 31.49 Histogram scale factor sum(shift/error)**2 : 991.59 Lattice parameters for powder data: Phase 1 a b c alpha beta gamma volume Value : 12.177032 12.177032 12.177032 90.000 90.000 90.000 1805.611 Sigmas : 0.000288 0.000288 0.000288 0.000 0.000 0.000 0.128 Recprocal metric tensor shift factor = 100% Recprocal metric tensor sum(shift/error)**2 : 2.80 Diffractometer coefficients for powder data: Histogram : 1 PNC C/L1/R/2Th: 1.90900 Sigmas : 0.00000 Shift/esd : 0.00 Dif A/Pola: Sigmas : Shift/esd : 0.00 Zero : -6.20563 Sigmas : 0.292704 Shift/esd : 0.00 Dif. Cons. Sum(shift/error)**2 : 11.97 Background coefficients for histogram no. 1: Param. : 1 2 3 Coeff. : 1.418161E+02 1.923996E+01 1.253575E+01 Sigmas : 9.230039E-01 1.162499E+00 1.239266E+00 Shift/esd: -9.01 3.43 0.25 Background coef. sum(shift/error)**2 : 93.06 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 4: 1097.55 Time: 0.11 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:06:10 2006 Page 6 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 39728. 0.1030 0.0872 0.1126 0.1077 0.152 0.971 Powder totals 2678 39728. 0.1030 0.0872 0.1126 0.1077 0.152 No serial correlation in fit at 90% confidence for 1.884 < DWd < 2.116 Cycle 5 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 3.9728E+04 ( 5.0690E+02) Reduced CHI**2 = 14.87 for 6 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.1530 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.4533*10.0**( -1) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Calculated unit cell formula weight: 5199.198, density: 4.781gm/cm**3 Histogram scale factors: Histogram: 1 PNC Scale : 3211.41 Sigmas : 12.1721 Shift/esd: 0.16 Histogram scale factor sum(shift/error)**2 : 0.03 Lattice parameters for powder data: Phase 1 a b c alpha beta gamma volume Value : 12.176882 12.176882 12.176882 90.000 90.000 90.000 1805.545 Sigmas : 0.000184 0.000184 0.000184 0.000 0.000 0.000 0.082 Recprocal metric tensor shift factor = 100% Recprocal metric tensor sum(shift/error)**2 : 1.98 Diffractometer coefficients for powder data: Histogram : 1 PNC C/L1/R/2Th: 1.90900 Sigmas : 0.00000 Shift/esd : 0.00 Dif A/Pola: Sigmas : Shift/esd : 0.00 Zero : -6.14194 Sigmas : 0.187095 Shift/esd : 0.00 Dif. Cons. Sum(shift/error)**2 : 0.12 Background coefficients for histogram no. 1: Param. : 1 2 3 Coeff. : 1.417876E+02 1.922734E+01 1.255796E+01 Sigmas : 6.996889E-01 8.812200E-01 9.395410E-01 Shift/esd: -0.04 -0.01 0.02 Background coef. sum(shift/error)**2 : 0.00 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 5: 0.80 Time: 0.11 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:06:10 2006 Page 7 Summary table of shift/esd for all variables Name Cycle 1 Cycle 2 Cycle 3 1 RM11 14.84 -0.97 0.81 1HSCL 15.85 31.49 0.16 ZERO 1 2.25 -3.46 0.34 1BK 1 -0.38 -9.02 -0.04 1BK 2 -2.59 3.42 -0.01 1BK 3 -1.70 0.25 0.02 Fraction reversals 0.6667 0.5000 Number of shift/esds over ranges: 0< 10% 0 0 3 10< 20% 0 0 1 20< 40% 1 1 1 40< 80% 0 0 0 80< 160% 0 1 1 160< 320% 3 0 0 320< 640% 0 2 0 > 640% 2 2 0 ---------------------------------------------- Archiving GARNET2COPY.EXP as GARNET2COPY.O07 ---------------------------------------------- 1ttrium Iron Garnet tutorial Version Apr 3 15:18:58 2006 Page 1 |----------------------------------------------------| | Program GENLES Version MacOSX | | General crystal structure refinement program | | Magnetic structure refinement added by M. Yethiraj | | Revised and corrected by Larson and Von Dreele | | Distributed on Tue Sep 13 14:13:15 2005 | |----------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The experiment file is: GARNET2COPY.EXP The last history record is : HSTRY 13 EXPGUI 1.77 1.46 (9 changes) -- 04/03/06 15:18:55 Print summary shift/esd data after last cycle Maximum number of cycles is 3 Marquardt factor for matrix inversion = 1.00 Convergence for Sum(shift/esd)**2 less than 0.01 I/SigI cut-off is 1.00 Structure factors will be extracted from histogram 1 using extraction method codes 0 0 0 0 0 0 0 0 0 The atomic and magnetic scattering factors for 4 types of atoms are: Atom type b-len a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c g Y 0.775 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 Mag. ff : 0.5915 67.6080 1.5123 17.9000 -1.1130 14.1360 0.0000 0.0000 0.0080 Mag. ff : 14.4084 44.6580 5.1045 14.9040 -0.0535 3.3190 0.0000 0.0000 0.0028 2.000 FE 0.954 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114 Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000 AL 0.345 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa Y f' 0.006 -0.106 -0.386 -2.951 -0.406 0.000 0.000 0.000 0.000 0.000 f" 4.002 3.009 2.025 3.542 2.411 0.000 0.000 0.000 0.000 0.000 FE f' -1.339 -2.095 -1.179 0.301 0.244 0.000 0.000 0.000 0.000 0.000 f" 0.764 0.566 3.204 0.845 0.545 0.000 0.000 0.000 0.000 0.000 AL f' 0.318 0.269 0.204 0.056 0.032 0.000 0.000 0.000 0.000 0.000 f" 0.522 0.381 0.246 0.052 0.031 0.000 0.000 0.000 0.000 0.000 O f' 0.090 0.069 0.047 0.008 0.003 0.000 0.000 0.000 0.000 0.000 f" 0.073 0.052 0.032 0.006 0.004 0.000 0.000 0.000 0.000 0.000 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:18:58 2006 Page 2 Space group I a 3 d The lattice is centric I-centered cubic Laue symmetry m3m Multiplicity of a general site is 96 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X Y 1/2-Z ( 5) 1/2-Z 1/2+X Y ( 6) Y 1/2-Z 1/2+X ( 7) -Z 1/2+X 1/2-Y ( 8) 1/2-Y -Z 1/2+X ( 9) 1/2+Y 1/2-Z -X (10) -X 1/2+Y 1/2-Z (11) 1/2-Z -X 1/2+Y (12) 1/2+X 1/2-Y -Z (13) 1/4+Y 1/4+X 1/4+Z (14) 1/4+Z 1/4+Y 1/4+X (15) 1/4+X 1/4+Z 1/4+Y (16) 3/4+Y 1/4+X 1/4-Z (17) 1/4-Z 3/4+Y 1/4+X (18) 1/4+X 1/4-Z 3/4+Y (19) 3/4-Z 3/4+Y 1/4-X (20) 1/4-X 3/4-Z 3/4+Y (21) 3/4+X 1/4-Z 3/4-Y (22) 3/4-Y 3/4+X 1/4-Z (23) 1/4-Z 3/4-Y 3/4+X (24) 3/4+Y 1/4-X 3/4-Z The atom positions read in are: (all variable numbers (pn) are in hexadecimal) Type seq. At. name mult symm frac pn X pn Y pn Z pn u11 pn u22 pn u33 pn u12 pn u13 pn u23 pn Y 1 Y1 24222(100) 1.0000 0 0.1250 0 0.0000 0 0.2500 0 1.0 1 FE 2 FE2 16 -3(111) 0.6000 2 0.0000 0 0.0000 0 0.0000 0 1.0 3 AL 3 AL3 16 -3(111) 0.4000 4 0.0000 0 0.0000 0 0.0000 0 1.0 5 AL 4 AL4 24 -4(100) 0.7500 6 0.3750 0 0.0000 0 0.2500 0 1.0 7 FE 5 FE5 24 -4(100) 0.2500 8 0.3750 0 0.0000 0 0.2500 0 1.0 9 O 6 O6 96 1 1.0000 0-0.0300 A 0.0500 B 0.1500 C 1.0 D Constraints read are LNCN 1 1 2FRAC 1.0000 1 3FRAC -1.0000 LNCN 2 1 4FRAC 1.0000 1 5FRAC -1.0000 Lattice parameters for phase 1 are: a b c alpha beta gamma 12.176882 12.176882 12.176882 90.0000 90.0000 90.0000 These cell parameters will be refined Reciprocal metric tensor elements: damp= 0 Element : g11 pn g22 pn g33 pn 2*g12 pn 2*g13 pn 2*g23 pn Value : 6.74416E-03 E 6.74416E-03 F 6.74416E-03 10 5.89593E-10 0 5.89593E-10 0 5.89593E-10 0 Constr. : 1.000 1 1.000 1 1.000 1 0.000 0 0.000 0 0.000 0 Phase/element fractions for phase no. 1 Hist Elm: PNC 1 1 nc Fraction: 1.0000 0 Dmp/Cnst: 0 0.000 0 Histogram scale factors: Hist/Typ: 1 PNC pn Scale : 3211.4 11 Dmp/Cnst: 0 1.000 2 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:18:58 2006 Page 3 Absorption coefficients for powder data: Hist/Typ: 1 PNC 0 pn Absc 1. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Absc 2. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Diffractometer constants for powder data: No. Type Lam 1 pn Zero pn Cnstr cn Damp 1 PNC 1.9090000 0 -6.142 12 1.000 3 0 Extinction coefficients for phase no. 1: Hist/Typ: 1 PNC pn Extinct.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Radiation damage coefficients for phase no. 1: Hist/Typ: 1 PNC pn Rad.dam.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Preferred orientation coeffs. for phase no. 1 histogram no. 1: Axis : 1 pn Dir./typ: 0.0 0.0 1.0 0 PO ratio: 1.0000 0 Dmp/Cnst: 0 0.000 0 PO frac.: 1.0000 0 Dmp/Cnst: 0 0.000 0 Profile coeff. for function type 1, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0: Coeff. : U pn V pn W pn asym pn F1 pn F2 pn Value : 3.540E+02 0-7.604E+02 0 6.516E+02 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 Diffuse scattering coefficients for powder data: No diffuse scattering coefficients for histogram 1 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:18:58 2006 Page 4 Background coefficients for powder data: Histogram no.: 1 Damping factor: 0 Use all points: Y Cosine Fourier series Param. : 1 pn 2 pn 3 pn Coeff. : 0.14179E+03 13 0.19227E+02 14 0.12558E+02 15 The constraint matrix has 21 terms 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:18:58 2006 Page 5 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 39605. 0.1028 0.0873 0.1125 0.1079 0.155 0.970 Powder totals 2678 39605. 0.1028 0.0873 0.1125 0.1079 0.155 No serial correlation in fit at 90% confidence for 1.892 < DWd < 2.108 Cycle 6 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 3.9605E+04 ( 5.0642E+02) Reduced CHI**2 = 14.88 for 17 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.1537 Marquardt factor for this cycle = 1.00 1 Columns of the 17 Column matrix are 0.0 Variable 1 3UISO was not refined The value of the determinant is 0.8044*10.0**( -10) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 0.561 Sigmas : 0.070 Shft/esd: -6.31 Y1 moved 0.00A sum(shift/e.s.d)**2 : 39.87 FE ( 2) Values : 0.583 0.000000 0.000000 0.000000 0.555 Sigmas : 0.018 0.150 Shft/esd: -0.97 -2.98 FE2 moved 0.00A sum(shift/e.s.d)**2 : 9.80 AL ( 3) Values : 0.417 0.000000 0.000000 0.000000 1.000 Sigmas : 0.018 Shft/esd: 0.97 0.00 AL3 moved 0.00A sum(shift/e.s.d)**2 : 0.93 AL ( 4) Values : 0.710 0.375000 0.000000 0.250000 -0.353 Sigmas : 0.014 134.892 Shft/esd: -2.77 -0.01 AL4 moved 0.00A sum(shift/e.s.d)**2 : 7.69 FE ( 5) Values : 0.290 0.375000 0.000000 0.250000 0.858 Sigmas : 0.014 146.303 Shft/esd: 2.77 0.00 FE5 moved 0.00A sum(shift/e.s.d)**2 : 7.69 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:18:58 2006 Page 6 O ( 6) Values : 1.000 -0.029355 0.053703 0.150561 0.749 Sigmas : 0.000119 0.000118 0.000129 0.051 Shft/esd: 5.41 31.48 4.34 -4.91 O6 moved 0.05A sum(shift/e.s.d)**2 : 1063.11 Maximum atom shift: 0.05 Atomic parameter sum(shift/error)**2 for phase 1 : 1129.10 Calculated unit cell formula weight: 5218.758, density: 4.800gm/cm**3 Histogram scale factors: Histogram: 1 PNC Scale : 2973.77 Sigmas : 34.5697 Shift/esd: -6.87 Histogram scale factor sum(shift/error)**2 : 47.25 Lattice parameters for powder data: Phase 1 a b c alpha beta gamma volume Value : 12.177063 12.177063 12.177063 90.000 90.000 90.000 1805.625 Sigmas : 0.000184 0.000184 0.000184 0.000 0.000 0.000 0.082 Recprocal metric tensor shift factor = 100% Recprocal metric tensor sum(shift/error)**2 : 2.89 Diffractometer coefficients for powder data: Histogram : 1 PNC C/L1/R/2Th: 1.90900 Sigmas : 0.00000 Shift/esd : 0.00 Dif A/Pola: Sigmas : Shift/esd : 0.00 Zero : -5.97658 Sigmas : 0.187465 Shift/esd : 0.00 Dif. Cons. Sum(shift/error)**2 : 0.78 Background coefficients for histogram no. 1: Param. : 1 2 3 Coeff. : 1.412970E+02 2.167911E+01 1.085445E+01 Sigmas : 7.078554E-01 9.405422E-01 9.518356E-01 Shift/esd: -0.69 2.61 -1.79 Background coef. sum(shift/error)**2 : 10.48 CPU times for matrix build 0.12 sec; matrix inversion 0.01 sec Final variable sum((shift/esd)**2) for cycle 6: 1179.95 Time: 0.13 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:18:58 2006 Page 7 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 20513. 0.0740 0.0622 0.0681 0.0653 0.274 0.971 Powder totals 2678 20513. 0.0740 0.0622 0.0681 0.0653 0.274 No serial correlation in fit at 90% confidence for 1.892 < DWd < 2.108 Cycle 7 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 2.0513E+04 ( 2.4471E+02) Reduced CHI**2 = 7.709 for 17 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.0903 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.3142*10.0**( -11) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 0.583 Sigmas : 0.049 Shft/esd: 0.44 Y1 moved 0.00A sum(shift/e.s.d)**2 : 0.20 FE ( 2) Values : 0.505 0.000000 0.000000 0.000000 15.380 Sigmas : 0.024 4.965 Shft/esd: -3.20 2.99 FE2 moved 0.00A sum(shift/e.s.d)**2 : 19.18 AL ( 3) Values : 0.495 0.000000 0.000000 0.000000 -9.000 Sigmas : 0.024 21.244 Shft/esd: 3.20 -3.02 AL3 moved 0.00A sum(shift/e.s.d)**2 : 19.39 AL ( 4) Values : 0.780 0.375000 0.000000 0.250000 13.885 Sigmas : 0.020 3.607 Shft/esd: 3.52 3.95 AL4 moved 0.00A sum(shift/e.s.d)**2 : 28.00 FE ( 5) Values : 0.220 0.375000 0.000000 0.250000 -9.000 Sigmas : 0.020 4.073 Shft/esd: -3.52 -4.01 FE5 moved 0.00A sum(shift/e.s.d)**2 : 28.47 O ( 6) Values : 1.000 -0.029330 0.053983 0.150799 0.709 Sigmas : 0.000085 0.000093 0.000101 0.038 Shft/esd: 0.29 3.01 2.35 -1.07 O6 moved 0.00A sum(shift/e.s.d)**2 : 15.83 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 111.07 Calculated unit cell formula weight: 5134.976, density: 4.722gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:18:58 2006 Page 8 Histogram scale factors: Histogram: 1 PNC Scale : 2967.75 Sigmas : 23.9653 Shift/esd: -0.25 Histogram scale factor sum(shift/error)**2 : 0.06 Lattice parameters for powder data: Phase 1 a b c alpha beta gamma volume Value : 12.177345 12.177345 12.177345 90.000 90.000 90.000 1805.751 Sigmas : 0.000127 0.000127 0.000127 0.000 0.000 0.000 0.056 Recprocal metric tensor shift factor = 100% Recprocal metric tensor sum(shift/error)**2 : 14.82 Diffractometer coefficients for powder data: Histogram : 1 PNC C/L1/R/2Th: 1.90900 Sigmas : 0.00000 Shift/esd : 0.00 Dif A/Pola: Sigmas : Shift/esd : 0.00 Zero : -5.71022 Sigmas : 0.131659 Shift/esd : 0.00 Dif. Cons. Sum(shift/error)**2 : 4.09 Background coefficients for histogram no. 1: Param. : 1 2 3 Coeff. : 1.412301E+02 2.243116E+01 1.120941E+01 Sigmas : 5.179792E-01 6.802289E-01 6.998268E-01 Shift/esd: -0.13 1.11 0.51 Background coef. sum(shift/error)**2 : 1.50 CPU times for matrix build 0.12 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 7: 98.98 Time: 0.13 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:18:58 2006 Page 9 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 2.95880E+05 0.2810 0.1940 0.3670 0.2895 0.035 0.971 Powder totals 2678 2.95880E+05 0.2810 0.1940 0.3670 0.2895 0.035 No serial correlation in fit at 90% confidence for 1.892 < DWd < 2.108 Cycle 8 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 2.9588E+05 ( 4.0193E+03) Reduced CHI**2 = 111.2 for 17 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.4742 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.3357*10.0**( -8) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 0.755 Sigmas : 0.189 Shft/esd: 0.91 Y1 moved 0.00A sum(shift/e.s.d)**2 : 0.83 FE ( 2) Values : 0.417 0.000000 0.000000 0.000000 -5.348 Sigmas : 0.080 1.977 Shft/esd: -1.11 -10.48 FE2 moved 0.00A sum(shift/e.s.d)**2 : 111.12 AL ( 3) Values : 0.583 0.000000 0.000000 0.000000 -5.816 Sigmas : 0.080 0.837 Shft/esd: 1.11 3.81 AL3 moved 0.00A sum(shift/e.s.d)**2 : 15.71 AL ( 4) Values : 0.971 0.375000 0.000000 0.250000 -9.000 Sigmas : 0.074 12.001 Shft/esd: 2.58 -3.62 AL4 moved 0.00A sum(shift/e.s.d)**2 : 19.76 FE ( 5) Values : 0.029 0.375000 0.000000 0.250000 -9.000 Sigmas : 0.074 1.620 Shft/esd: -2.58 -0.91 FE5 moved 0.00A sum(shift/e.s.d)**2 : 7.50 O ( 6) Values : 1.000 -0.029268 0.054030 0.150461 0.697 Sigmas : 0.000291 0.000367 0.000382 0.147 Shft/esd: 0.21 0.13 -0.88 -0.08 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.85 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 155.77 Calculated unit cell formula weight: 4961.929, density: 4.563gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:18:59 2006 Page 10 Histogram scale factors: Histogram: 1 PNC Scale : 3004.25 Sigmas : 91.4052 Shift/esd: 0.40 Histogram scale factor sum(shift/error)**2 : 0.16 Lattice parameters for powder data: Phase 1 a b c alpha beta gamma volume Value : 12.178123 12.178123 12.178123 90.000 90.000 90.000 1806.097 Sigmas : 0.000308 0.000308 0.000308 0.000 0.000 0.000 0.137 Recprocal metric tensor shift factor = 100% Recprocal metric tensor sum(shift/error)**2 : 19.09 Diffractometer coefficients for powder data: Histogram : 1 PNC C/L1/R/2Th: 1.90900 Sigmas : 0.00000 Shift/esd : 0.00 Dif A/Pola: Sigmas : Shift/esd : 0.00 Zero : -4.88465 Sigmas : 0.399789 Shift/esd : 0.00 Dif. Cons. Sum(shift/error)**2 : 4.26 Background coefficients for histogram no. 1: Param. : 1 2 3 Coeff. : 1.433284E+02 1.991165E+01 1.319028E+01 Sigmas : 1.969047E+00 2.568927E+00 2.662687E+00 Shift/esd: 1.07 -0.98 0.74 Background coef. sum(shift/error)**2 : 2.65 CPU times for matrix build 0.12 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 8: 161.31 Time: 0.13 sec Summary table of shift/esd for all variables Name Cycle 1 Cycle 2 Cycle 3 LNCN 1 -0.97 -3.20 -1.11 LNCN 2 -2.77 3.52 2.58 1 1UISO -6.31 0.44 0.91 1 2UISO -2.98 2.99 -10.48 1 3UISO 0.00 -3.02 3.81 1 4UISO -0.01 3.95 -3.62 1 5UISO 0.00 -4.01 -0.91 1 6X 5.41 0.29 0.21 1 6Y 31.48 3.02 0.13 1 6Z 4.34 2.35 -0.88 1 6UISO -4.91 -1.07 -0.08 1 RM11 -0.98 -2.22 -2.52 1HSCL -6.87 -0.25 0.40 ZERO 1 0.88 2.02 2.07 1BK 1 -0.69 -0.13 1.07 1BK 2 2.61 1.11 -0.98 1BK 3 -1.79 0.51 0.74 Fraction reversals 0.2941 0.4118 Number of shift/esds over ranges: 0< 10% 3 0 1 10< 20% 0 1 1 20< 40% 0 2 2 40< 80% 1 2 1 80< 160% 3 2 6 160< 320% 4 6 3 320< 640% 4 4 2 > 640% 2 0 1 System of equations is diverging 1ttrium Iron Garnet tutorial Version Apr 3 15:20:19 2006 Page 1 |---------------------------------------------------------| | Program POWPREF Version MacOSX | | Prepares powder histograms for least-squares refinement | | Distributed on Tue Sep 13 14:13:19 2005 | |---------------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The last history record is : HSTRY 14 GENLES MacOSX Apr 3 15:18:58 2006 Sdsq= 0.296E+06 S/E= 161. Data for bank 1 read from file garnet.raw The powder pattern has 2678 channels with 1 bins per channel Histogram weight factor is 1.00000 No fixed background points for this powder pattern The 2 excluded regions are (in deg): Exclude from: to: from: to: from: to: from: to: 0.0000 0.0000 159.0000 1000.0000 Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg The minimum possible weighted residual for this histogram is 0.0267 Histogram no. 1 on file GARNET2COPY.P01 updated with new excluded regions, background and incident spectrum data. CPU time = 0.01 to update histogram Lattice parameters for phase 1 are: a,b,c = 12.178123 12.178123 12.178123 angles = 90.000 90.000 90.000 volume = 1806.097 Profile function 1 for phase no. 1 has the coefficients p1-p 6: 0.354031E+03 -0.760404E+03 0.651592E+03 0.000000E+00 0.000000E+00 0.000000E+00 cutoff on the wings at 0.010 of maximum Minimum d-spacing used to generate reflections 0.9668 for phase 1 Minimum d-spacing used to generate reflections 0.9963 for phase 1 Minimum d-spacing for matching reflections 0.9706 Estimated number of reflections to be generated is 304 Number of reflections generated for phase 1 is 92 Total number of reflections generated for all phases is 92 CPU time = 0.04 sec. to generate reflections. CPU time = 0.01 sec. to locate reflection limits. CPU time = 0.00 sec. to match reflection ranges to powder pattern The maximum number of reflections contributing to any profile point is 5 CPU time = 0.01 sec. to update file 1ttrium Iron Garnet tutorial Version Apr 3 15:20:36 2006 Page 1 |----------------------------------------------------| | Program GENLES Version MacOSX | | General crystal structure refinement program | | Magnetic structure refinement added by M. Yethiraj | | Revised and corrected by Larson and Von Dreele | | Distributed on Tue Sep 13 14:13:15 2005 | |----------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The experiment file is: GARNET2COPY.EXP The last history record is : HSTRY 15 POWPREF MacOSX Apr 3 15:20:19 2006 Print summary shift/esd data after last cycle Maximum number of cycles is 3 Marquardt factor for matrix inversion = 1.00 Convergence for Sum(shift/esd)**2 less than 0.01 I/SigI cut-off is 1.00 Structure factors will be extracted from histogram 1 using extraction method codes 0 0 0 0 0 0 0 0 0 The atomic and magnetic scattering factors for 4 types of atoms are: Atom type b-len a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c g Y 0.775 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 Mag. ff : 0.5915 67.6080 1.5123 17.9000 -1.1130 14.1360 0.0000 0.0000 0.0080 Mag. ff : 14.4084 44.6580 5.1045 14.9040 -0.0535 3.3190 0.0000 0.0000 0.0028 2.000 FE 0.954 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114 Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000 AL 0.345 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa Y f' 0.006 -0.106 -0.386 -2.951 -0.406 0.000 0.000 0.000 0.000 0.000 f" 4.002 3.009 2.025 3.542 2.411 0.000 0.000 0.000 0.000 0.000 FE f' -1.339 -2.095 -1.179 0.301 0.244 0.000 0.000 0.000 0.000 0.000 f" 0.764 0.566 3.204 0.845 0.545 0.000 0.000 0.000 0.000 0.000 AL f' 0.318 0.269 0.204 0.056 0.032 0.000 0.000 0.000 0.000 0.000 f" 0.522 0.381 0.246 0.052 0.031 0.000 0.000 0.000 0.000 0.000 O f' 0.090 0.069 0.047 0.008 0.003 0.000 0.000 0.000 0.000 0.000 f" 0.073 0.052 0.032 0.006 0.004 0.000 0.000 0.000 0.000 0.000 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:20:36 2006 Page 2 Space group I a 3 d The lattice is centric I-centered cubic Laue symmetry m3m Multiplicity of a general site is 96 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X Y 1/2-Z ( 5) 1/2-Z 1/2+X Y ( 6) Y 1/2-Z 1/2+X ( 7) -Z 1/2+X 1/2-Y ( 8) 1/2-Y -Z 1/2+X ( 9) 1/2+Y 1/2-Z -X (10) -X 1/2+Y 1/2-Z (11) 1/2-Z -X 1/2+Y (12) 1/2+X 1/2-Y -Z (13) 1/4+Y 1/4+X 1/4+Z (14) 1/4+Z 1/4+Y 1/4+X (15) 1/4+X 1/4+Z 1/4+Y (16) 3/4+Y 1/4+X 1/4-Z (17) 1/4-Z 3/4+Y 1/4+X (18) 1/4+X 1/4-Z 3/4+Y (19) 3/4-Z 3/4+Y 1/4-X (20) 1/4-X 3/4-Z 3/4+Y (21) 3/4+X 1/4-Z 3/4-Y (22) 3/4-Y 3/4+X 1/4-Z (23) 1/4-Z 3/4-Y 3/4+X (24) 3/4+Y 1/4-X 3/4-Z The atom positions read in are: (all variable numbers (pn) are in hexadecimal) Type seq. At. name mult symm frac pn X pn Y pn Z pn u11 pn u22 pn u33 pn u12 pn u13 pn u23 pn Y 1 Y1 24222(100) 1.0000 0 0.1250 0 0.0000 0 0.2500 0 0.8 1 FE 2 FE2 16 -3(111) 0.4174 2 0.0000 0 0.0000 0 0.0000 0-5.3 3 AL 3 AL3 16 -3(111) 0.5826 4 0.0000 0 0.0000 0 0.0000 0-5.8 5 AL 4 AL4 24 -4(100) 0.9707 6 0.3750 0 0.0000 0 0.2500 0-9.0 7 FE 5 FE5 24 -4(100) 0.0293 8 0.3750 0 0.0000 0 0.2500 0-9.0 9 O 6 O6 96 1 1.0000 0-0.0293 A 0.0540 B 0.1505 C 0.7 D Constraints read are LNCN 1 1 2FRAC 1.0000 1 3FRAC -1.0000 LNCN 2 1 4FRAC 1.0000 1 5FRAC -1.0000 Lattice parameters for phase 1 are: a b c alpha beta gamma 12.178123 12.178123 12.178123 90.0000 90.0000 90.0000 These cell parameters will be refined Reciprocal metric tensor elements: damp= 0 Element : g11 pn g22 pn g33 pn 2*g12 pn 2*g13 pn 2*g23 pn Value : 6.74278E-03 E 6.74278E-03 F 6.74278E-03 10 5.89473E-10 0 5.89473E-10 0 5.89473E-10 0 Constr. : 1.000 1 1.000 1 1.000 1 0.000 0 0.000 0 0.000 0 Phase/element fractions for phase no. 1 Hist Elm: PNC 1 1 nc Fraction: 1.0000 0 Dmp/Cnst: 0 0.000 0 Histogram scale factors: Hist/Typ: 1 PNC pn Scale : 3004.3 11 Dmp/Cnst: 0 1.000 2 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:20:36 2006 Page 3 Absorption coefficients for powder data: Hist/Typ: 1 PNC 0 pn Absc 1. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Absc 2. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Diffractometer constants for powder data: No. Type Lam 1 pn Zero pn Cnstr cn Damp 1 PNC 1.9090000 0 -4.885 12 1.000 3 0 Extinction coefficients for phase no. 1: Hist/Typ: 1 PNC pn Extinct.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Radiation damage coefficients for phase no. 1: Hist/Typ: 1 PNC pn Rad.dam.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Preferred orientation coeffs. for phase no. 1 histogram no. 1: Axis : 1 pn Dir./typ: 0.0 0.0 1.0 0 PO ratio: 1.0000 0 Dmp/Cnst: 0 0.000 0 PO frac.: 1.0000 0 Dmp/Cnst: 0 0.000 0 Profile coeff. for function type 1, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0: Coeff. : U pn V pn W pn asym pn F1 pn F2 pn Value : 3.540E+02 0-7.604E+02 0 6.516E+02 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 Diffuse scattering coefficients for powder data: No diffuse scattering coefficients for histogram 1 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:20:36 2006 Page 4 Background coefficients for powder data: Histogram no.: 1 Damping factor: 0 Use all points: Y Cosine Fourier series Param. : 1 pn 2 pn 3 pn Coeff. : 0.14333E+03 13 0.19912E+02 14 0.13190E+02 15 The constraint matrix has 21 terms 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:20:36 2006 Page 5 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 3.34111E+06 0.9443 0.5634 1.2670 0.9071 0.015 0.977 Powder totals 2678 3.34111E+06 0.9443 0.5634 1.2670 0.9071 0.015 No serial correlation in fit at 90% confidence for 1.892 < DWd < 2.108 Cycle 9 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 3.3411E+06 ( 4.5762E+04) Reduced CHI**2 = 1256. for 17 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 1.5385 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.8908*10.0**( -15) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 2.365 Sigmas : 0.486 Shft/esd: 3.31 Y1 moved 0.00A sum(shift/e.s.d)**2 : 10.99 FE ( 2) Values : 0.344 0.000000 0.000000 0.000000 17.474 Sigmas : 0.133 20.778 Shft/esd: -0.55 1.10 FE2 moved 0.00A sum(shift/e.s.d)**2 : 1.51 AL ( 3) Values : 0.656 0.000000 0.000000 0.000000 -9.000 Sigmas : 0.133 36.400 Shft/esd: 0.55 -0.96 AL3 moved 0.00A sum(shift/e.s.d)**2 : 1.23 AL ( 4) Values : 1.045 0.375000 0.000000 0.250000 -7.929 Sigmas : 0.060 16.691 Shft/esd: 1.25 0.06 AL4 moved 0.00A sum(shift/e.s.d)**2 : 1.56 FE ( 5) Values :-0.045 0.375000 0.000000 0.250000 3.898 Sigmas : 0.060 200.248 Shft/esd: -1.25 0.06 FE5 moved 0.00A sum(shift/e.s.d)**2 : 1.56 O ( 6) Values : 1.000 -0.029188 0.054849 0.151096 1.424 Sigmas : 0.000754 0.001020 0.000960 0.477 Shft/esd: 0.11 0.80 0.66 1.52 O6 moved 0.01A sum(shift/e.s.d)**2 : 3.42 Maximum atom shift: 0.01 Atomic parameter sum(shift/error)**2 for phase 1 : 20.26 Calculated unit cell formula weight: 4876.373, density: 4.483gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:20:36 2006 Page 6 Histogram scale factors: Histogram: 1 PNC Scale : 3300.45 Sigmas : 301.704 Shift/esd: 0.98 Histogram scale factor sum(shift/error)**2 : 0.96 Lattice parameters for powder data: Phase 1 a b c alpha beta gamma volume Value : 12.178507 12.178507 12.178507 90.000 90.000 90.000 1806.268 Sigmas : 0.000523 0.000523 0.000523 0.000 0.000 0.000 0.233 Recprocal metric tensor shift factor = 100% Recprocal metric tensor sum(shift/error)**2 : 1.61 Diffractometer coefficients for powder data: Histogram : 1 PNC C/L1/R/2Th: 1.90900 Sigmas : 0.00000 Shift/esd : 0.00 Dif A/Pola: Sigmas : Shift/esd : 0.00 Zero : -4.35203 Sigmas : 0.804147 Shift/esd : 0.00 Dif. Cons. Sum(shift/error)**2 : 0.44 Background coefficients for histogram no. 1: Param. : 1 2 3 Coeff. : 1.472208E+02 1.574144E+01 1.745671E+01 Sigmas : 6.632799E+00 8.566760E+00 8.998566E+00 Shift/esd: 0.59 -0.49 0.47 Background coef. sum(shift/error)**2 : 0.81 CPU times for matrix build 0.13 sec; matrix inversion 0.01 sec Final variable sum((shift/esd)**2) for cycle 9: 21.15 Time: 0.13 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:20:36 2006 Page 7 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 1.13283E+06 0.5498 0.3500 0.7049 0.5271 0.015 0.977 Powder totals 2678 1.13283E+06 0.5498 0.3500 0.7049 0.5271 0.015 No serial correlation in fit at 90% confidence for 1.892 < DWd < 2.108 Cycle 10 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.1328E+06 ( 1.5492E+04) Reduced CHI**2 = 425.7 for 17 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.9121 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.9440*10.0**( -8) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 2.779 Sigmas : 0.350 Shft/esd: 1.18 Y1 moved 0.00A sum(shift/e.s.d)**2 : 1.40 FE ( 2) Values : 0.455 0.000000 0.000000 0.000000 -9.000 Sigmas : 0.136 6.382 Shft/esd: 0.82 -4.65 FE2 moved 0.00A sum(shift/e.s.d)**2 : 22.26 AL ( 3) Values : 0.545 0.000000 0.000000 0.000000 -7.321 Sigmas : 0.136 1.069 Shft/esd: -0.82 1.57 AL3 moved 0.00A sum(shift/e.s.d)**2 : 3.13 AL ( 4) Values : 0.785 0.375000 0.000000 0.250000 -7.051 Sigmas : 0.117 0.706 Shft/esd: -2.22 1.24 AL4 moved 0.00A sum(shift/e.s.d)**2 : 6.49 FE ( 5) Values : 0.215 0.375000 0.000000 0.250000 -9.000 Sigmas : 0.117 20.985 Shft/esd: 2.22 -1.52 FE5 moved 0.00A sum(shift/e.s.d)**2 : 7.27 O ( 6) Values : 1.000 -0.029205 0.054639 0.150936 1.460 Sigmas : 0.000523 0.000687 0.000704 0.305 Shft/esd: -0.03 -0.31 -0.23 0.12 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.16 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 40.71 Calculated unit cell formula weight: 5108.295, density: 4.696gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:20:36 2006 Page 8 Histogram scale factors: Histogram: 1 PNC Scale : 3367.97 Sigmas : 201.555 Shift/esd: 0.33 Histogram scale factor sum(shift/error)**2 : 0.11 Lattice parameters for powder data: Phase 1 a b c alpha beta gamma volume Value : 12.178709 12.178709 12.178709 90.000 90.000 90.000 1806.358 Sigmas : 0.000429 0.000429 0.000429 0.000 0.000 0.000 0.191 Recprocal metric tensor shift factor = 100% Recprocal metric tensor sum(shift/error)**2 : 0.67 Diffractometer coefficients for powder data: Histogram : 1 PNC C/L1/R/2Th: 1.90900 Sigmas : 0.00000 Shift/esd : 0.00 Dif A/Pola: Sigmas : Shift/esd : 0.00 Zero : -4.21740 Sigmas : 0.628245 Shift/esd : 0.00 Dif. Cons. Sum(shift/error)**2 : 0.05 Background coefficients for histogram no. 1: Param. : 1 2 3 Coeff. : 1.451976E+02 1.583048E+01 1.470423E+01 Sigmas : 3.905122E+00 5.032342E+00 5.320549E+00 Shift/esd: -0.52 0.02 -0.52 Background coef. sum(shift/error)**2 : 0.54 CPU times for matrix build 0.12 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 10: 36.02 Time: 0.13 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:20:36 2006 Page 9 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 1.76608E+07 2.1709 1.2543 2.9136 2.0594 0.012 0.977 Powder totals 2678 1.76608E+07 2.1709 1.2543 2.9136 2.0594 0.012 No serial correlation in fit at 90% confidence for 1.892 < DWd < 2.108 Cycle 11 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.7661E+07 ( 2.4205E+05) Reduced CHI**2 = 6637. for 17 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 3.5533 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.3279*10.0**( -11) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 4.747 Sigmas : 0.843 Shft/esd: 2.33 Y1 moved 0.00A sum(shift/e.s.d)**2 : 5.45 FE ( 2) Values : 0.205 0.000000 0.000000 0.000000 -8.731 Sigmas : 0.110 1.146 Shft/esd: -2.28 0.23 FE2 moved 0.00A sum(shift/e.s.d)**2 : 5.25 AL ( 3) Values : 0.795 0.000000 0.000000 0.000000 -4.600 Sigmas : 0.110 4.252 Shft/esd: 2.28 0.64 AL3 moved 0.00A sum(shift/e.s.d)**2 : 5.60 AL ( 4) Values : 0.912 0.375000 0.000000 0.250000 -5.342 Sigmas : 0.111 3.759 Shft/esd: 1.15 0.45 AL4 moved 0.00A sum(shift/e.s.d)**2 : 1.52 FE ( 5) Values : 0.088 0.375000 0.000000 0.250000 -8.123 Sigmas : 0.111 2.923 Shft/esd: -1.15 0.30 FE5 moved 0.00A sum(shift/e.s.d)**2 : 1.40 O ( 6) Values : 1.000 -0.029175 0.054141 0.151735 2.671 Sigmas : 0.001339 0.002199 0.001787 0.788 Shft/esd: 0.02 -0.23 0.45 1.54 O6 moved 0.01A sum(shift/e.s.d)**2 : 2.61 Maximum atom shift: 0.01 Atomic parameter sum(shift/error)**2 for phase 1 : 21.83 Calculated unit cell formula weight: 4904.942, density: 4.509gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:20:36 2006 Page 10 Histogram scale factors: Histogram: 1 PNC Scale : 3377.33 Sigmas : 522.089 Shift/esd: 0.02 Histogram scale factor sum(shift/error)**2 : 0.00 Lattice parameters for powder data: Phase 1 a b c alpha beta gamma volume Value : 12.178896 12.178896 12.178896 90.000 90.000 90.000 1806.441 Sigmas : 0.000608 0.000608 0.000608 0.000 0.000 0.000 0.271 Recprocal metric tensor shift factor = 100% Recprocal metric tensor sum(shift/error)**2 : 0.28 Diffractometer coefficients for powder data: Histogram : 1 PNC C/L1/R/2Th: 1.90900 Sigmas : 0.00000 Shift/esd : 0.00 Dif A/Pola: Sigmas : Shift/esd : 0.00 Zero : -3.92021 Sigmas : 1.09295 Shift/esd : 0.00 Dif. Cons. Sum(shift/error)**2 : 0.07 Background coefficients for histogram no. 1: Param. : 1 2 3 Coeff. : 1.533136E+02 1.134339E+01 2.182898E+01 Sigmas : 1.505763E+01 1.939327E+01 2.047688E+01 Shift/esd: 0.54 -0.23 0.35 Background coef. sum(shift/error)**2 : 0.47 CPU times for matrix build 0.12 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 11: 15.96 Time: 0.13 sec Summary table of shift/esd for all variables Name Cycle 1 Cycle 2 Cycle 3 LNCN 1 -0.55 0.81 -2.28 LNCN 2 1.25 -2.22 1.15 1 1UISO 3.32 1.18 2.34 1 2UISO 1.10 -4.65 0.23 1 3UISO -0.96 1.57 0.64 1 4UISO 0.06 1.24 0.46 1 5UISO 0.06 -1.52 0.30 1 6X 0.11 -0.03 0.02 1 6Y 0.80 -0.31 -0.23 1 6Z 0.66 -0.23 0.45 1 6UISO 1.52 0.12 1.54 1 RM11 -0.73 -0.47 -0.31 1HSCL 0.98 0.34 0.02 ZERO 1 0.66 0.21 0.27 1BK 1 0.59 -0.52 0.54 1BK 2 -0.49 0.02 -0.23 1BK 3 0.47 -0.52 0.35 Fraction reversals 0.6471 0.5294 Number of shift/esds over ranges: 0< 10% 2 2 2 10< 20% 1 1 0 20< 40% 0 4 7 40< 80% 7 3 4 80< 160% 6 5 2 160< 320% 0 1 2 320< 640% 1 1 0 > 640% 0 0 0 System of equations is diverging ---------------------------------------------- Archiving GARNET2COPY.EXP as GARNET2COPY.O0A ---------------------------------------------- 1ttrium Iron Garnet tutorial Version Apr 3 15:27:38 2006 Page 1 |---------------------------------------------------------| | Program POWPREF Version MacOSX | | Prepares powder histograms for least-squares refinement | | Distributed on Tue Sep 13 14:13:19 2005 | |---------------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The last history record is : HSTRY 16 EXPGUI 1.77 1.46 (16 changes) -- 04/03/06 15:27:37 Data for bank 1 read from file garnet.raw The powder pattern has 2678 channels with 1 bins per channel Histogram weight factor is 1.00000 No fixed background points for this powder pattern The 2 excluded regions are (in deg): Exclude from: to: from: to: from: to: from: to: 0.0000 0.0000 159.0000 1000.0000 Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg The minimum possible weighted residual for this histogram is 0.0267 Histogram no. 1 on file GARNET2COPY.P01 updated with new excluded regions, background and incident spectrum data. CPU time = 0.01 to update histogram Lattice parameters for phase 1 are: a,b,c = 12.178123 12.178123 12.178123 angles = 90.000 90.000 90.000 volume = 1806.097 Profile function 1 for phase no. 1 has the coefficients p1-p 6: 0.354031E+03 -0.760404E+03 0.651592E+03 0.000000E+00 0.000000E+00 0.000000E+00 cutoff on the wings at 0.010 of maximum Minimum d-spacing used to generate reflections 0.9668 for phase 1 Minimum d-spacing used to generate reflections 0.9963 for phase 1 Minimum d-spacing for matching reflections 0.9706 Estimated number of reflections to be generated is 304 Number of reflections generated for phase 1 is 92 Total number of reflections generated for all phases is 92 CPU time = 0.02 sec. to generate reflections. CPU time = 0.01 sec. to locate reflection limits. CPU time = 0.00 sec. to match reflection ranges to powder pattern The maximum number of reflections contributing to any profile point is 5 CPU time = 0.01 sec. to update file 1ttrium Iron Garnet tutorial Version Apr 3 15:27:50 2006 Page 1 |----------------------------------------------------| | Program GENLES Version MacOSX | | General crystal structure refinement program | | Magnetic structure refinement added by M. Yethiraj | | Revised and corrected by Larson and Von Dreele | | Distributed on Tue Sep 13 14:13:15 2005 | |----------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The experiment file is: GARNET2COPY.EXP The last history record is : HSTRY 17 POWPREF MacOSX Apr 3 15:27:38 2006 Print summary shift/esd data after last cycle Maximum number of cycles is 3 Marquardt factor for matrix inversion = 1.00 Convergence for Sum(shift/esd)**2 less than 0.01 I/SigI cut-off is 1.00 Structure factors will be extracted from histogram 1 using extraction method codes 0 0 0 0 0 0 0 0 0 The atomic and magnetic scattering factors for 4 types of atoms are: Atom type b-len a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c g Y 0.775 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 Mag. ff : 0.5915 67.6080 1.5123 17.9000 -1.1130 14.1360 0.0000 0.0000 0.0080 Mag. ff : 14.4084 44.6580 5.1045 14.9040 -0.0535 3.3190 0.0000 0.0000 0.0028 2.000 FE 0.954 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114 Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000 AL 0.345 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa Y f' 0.006 -0.106 -0.386 -2.951 -0.406 0.000 0.000 0.000 0.000 0.000 f" 4.002 3.009 2.025 3.542 2.411 0.000 0.000 0.000 0.000 0.000 FE f' -1.339 -2.095 -1.179 0.301 0.244 0.000 0.000 0.000 0.000 0.000 f" 0.764 0.566 3.204 0.845 0.545 0.000 0.000 0.000 0.000 0.000 AL f' 0.318 0.269 0.204 0.056 0.032 0.000 0.000 0.000 0.000 0.000 f" 0.522 0.381 0.246 0.052 0.031 0.000 0.000 0.000 0.000 0.000 O f' 0.090 0.069 0.047 0.008 0.003 0.000 0.000 0.000 0.000 0.000 f" 0.073 0.052 0.032 0.006 0.004 0.000 0.000 0.000 0.000 0.000 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:27:50 2006 Page 2 Space group I a 3 d The lattice is centric I-centered cubic Laue symmetry m3m Multiplicity of a general site is 96 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X Y 1/2-Z ( 5) 1/2-Z 1/2+X Y ( 6) Y 1/2-Z 1/2+X ( 7) -Z 1/2+X 1/2-Y ( 8) 1/2-Y -Z 1/2+X ( 9) 1/2+Y 1/2-Z -X (10) -X 1/2+Y 1/2-Z (11) 1/2-Z -X 1/2+Y (12) 1/2+X 1/2-Y -Z (13) 1/4+Y 1/4+X 1/4+Z (14) 1/4+Z 1/4+Y 1/4+X (15) 1/4+X 1/4+Z 1/4+Y (16) 3/4+Y 1/4+X 1/4-Z (17) 1/4-Z 3/4+Y 1/4+X (18) 1/4+X 1/4-Z 3/4+Y (19) 3/4-Z 3/4+Y 1/4-X (20) 1/4-X 3/4-Z 3/4+Y (21) 3/4+X 1/4-Z 3/4-Y (22) 3/4-Y 3/4+X 1/4-Z (23) 1/4-Z 3/4-Y 3/4+X (24) 3/4+Y 1/4-X 3/4-Z The atom positions read in are: (all variable numbers (pn) are in hexadecimal) Type seq. At. name mult symm frac pn X pn Y pn Z pn u11 pn u22 pn u33 pn u12 pn u13 pn u23 pn Y 1 Y1 24222(100) 1.0000 0 0.1250 0 0.0000 0 0.2500 0 0.8 1 FE 2 FE2 16 -3(111) 0.4174 2 0.0000 0 0.0000 0 0.0000 0-5.3 3 AL 3 AL3 16 -3(111) 0.5826 4 0.0000 0 0.0000 0 0.0000 0-5.8 5 AL 4 AL4 24 -4(100) 0.9707 6 0.3750 0 0.0000 0 0.2500 0-9.0 7 FE 5 FE5 24 -4(100) 0.0293 8 0.3750 0 0.0000 0 0.2500 0-9.0 9 O 6 O6 96 1 1.0000 0-0.0293 A 0.0540 B 0.1505 C 0.7 D Constraints read are LNCN 1 1 2X 1.0000 1 3X 1.0000 Parameter missing - 1 2X Parameter missing - 1 3X LNCN 2 1 2Y 1.0000 1 3Y 1.0000 Parameter missing - 1 2Y Parameter missing - 1 3Y LNCN 3 1 2Z 1.0000 1 3Z 1.0000 Parameter missing - 1 2Z Parameter missing - 1 3Z LNCN 4 1 2UISO 1.0000 1 3UISO 1.0000 LNCN 5 1 4X 1.0000 1 5X 1.0000 Parameter missing - 1 4X Parameter missing - 1 5X LNCN 6 1 4Y 1.0000 1 5Y 1.0000 Parameter missing - 1 4Y Parameter missing - 1 5Y LNCN 7 1 4Z 1.0000 1 5Z 1.0000 Parameter missing - 1 4Z Parameter missing - 1 5Z LNCN 8 1 4UISO 1.0000 1 5UISO 1.0000 LNCN 9 1 2FRAC 1.0000 1 3FRAC -1.0000 LNCN 10 1 4FRAC 1.0000 1 5FRAC -1.0000 Lattice parameters for phase 1 are: a b c alpha beta gamma 12.178123 12.178123 12.178123 90.0000 90.0000 90.0000 Phase/element fractions for phase no. 1 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:27:50 2006 Page 3 Hist Elm: PNC 1 1 nc Fraction: 1.0000 0 Dmp/Cnst: 0 0.000 0 Histogram scale factors: Hist/Typ: 1 PNC pn Scale : 3004.3 0 Dmp/Cnst: 0 0.000 0 Absorption coefficients for powder data: Hist/Typ: 1 PNC 0 pn Absc 1. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Absc 2. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Diffractometer constants for powder data: No. Type Lam 1 pn Zero pn Cnstr cn Damp 1 PNC 1.9090000 0 -4.885 0 0.000 0 0 Extinction coefficients for phase no. 1: Hist/Typ: 1 PNC pn Extinct.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Radiation damage coefficients for phase no. 1: Hist/Typ: 1 PNC pn Rad.dam.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Preferred orientation coeffs. for phase no. 1 histogram no. 1: Axis : 1 pn Dir./typ: 0.0 0.0 1.0 0 PO ratio: 1.0000 0 Dmp/Cnst: 0 0.000 0 PO frac.: 1.0000 0 Dmp/Cnst: 0 0.000 0 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:27:50 2006 Page 4 Profile coeff. for function type 1, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0: Coeff. : U pn V pn W pn asym pn F1 pn F2 pn Value : 3.540E+02 0-7.604E+02 0 6.516E+02 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 Diffuse scattering coefficients for powder data: No diffuse scattering coefficients for histogram 1 Background coefficients for powder data: Histogram no.: 1 Damping factor: 0 Use all points: Y Cosine Fourier series Param. : 1 pn 2 pn 3 pn Coeff. : 0.14333E+03 0 0.19912E+02 0 0.13190E+02 0 The constraint matrix has 13 terms 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:27:50 2006 Page 5 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 3.34111E+06 0.9443 0.5634 1.2670 0.9071 0.015 0.977 Powder totals 2678 3.34111E+06 0.9443 0.5634 1.2670 0.9071 0.015 No serial correlation in fit at 90% confidence for 1.886 < DWd < 2.114 Cycle 9 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 3.3411E+06 ( 4.5693E+04) Reduced CHI**2 = 1252. for 9 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 1.5385 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.6272*10.0**( -3) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 1.977 Sigmas : 0.288 Shft/esd: 4.25 Y1 moved 0.00A sum(shift/e.s.d)**2 : 18.06 FE ( 2) Values : 0.312 0.000000 0.000000 0.000000 -3.435 Sigmas : 0.071 0.430 Shft/esd: -1.47 4.45 FE2 moved 0.00A sum(shift/e.s.d)**2 : 21.95 AL ( 3) Values : 0.688 0.000000 0.000000 0.000000 -3.903 Sigmas : 0.071 0.430 Shft/esd: 1.47 4.45 AL3 moved 0.00A sum(shift/e.s.d)**2 : 21.95 AL ( 4) Values : 1.023 0.375000 0.000000 0.250000 -7.103 Sigmas : 0.049 0.491 Shft/esd: 1.07 3.86 AL4 moved 0.00A sum(shift/e.s.d)**2 : 16.05 FE ( 5) Values :-0.023 0.375000 0.000000 0.250000 -7.103 Sigmas : 0.049 0.491 Shft/esd: -1.07 3.86 FE5 moved 0.00A sum(shift/e.s.d)**2 : 16.05 O ( 6) Values : 1.000 -0.028989 0.054991 0.151433 0.990 Sigmas : 0.000735 0.001013 0.000929 0.221 Shft/esd: 0.38 0.95 1.05 1.32 O6 moved 0.02A sum(shift/e.s.d)**2 : 3.89 Maximum atom shift: 0.02 Atomic parameter sum(shift/error)**2 for phase 1 : 97.95 Calculated unit cell formula weight: 4877.212, density: 4.484gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:27:50 2006 Page 6 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 9: 59.95 Time: 0.12 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:27:50 2006 Page 7 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 3.71447E+05 0.3148 0.2119 0.4052 0.3152 0.023 0.977 Powder totals 2678 3.71447E+05 0.3148 0.2119 0.4052 0.3152 0.023 No serial correlation in fit at 90% confidence for 1.886 < DWd < 2.114 Cycle 10 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 3.7145E+05 ( 5.0475E+03) Reduced CHI**2 = 139.2 for 9 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.5119 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.2427*10.0**( -2) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 1.534 Sigmas : 0.156 Shft/esd: -2.84 Y1 moved 0.00A sum(shift/e.s.d)**2 : 8.09 FE ( 2) Values : 0.428 0.000000 0.000000 0.000000 -0.902 Sigmas : 0.034 0.246 Shft/esd: 3.38 10.31 FE2 moved 0.00A sum(shift/e.s.d)**2 : 117.77 AL ( 3) Values : 0.572 0.000000 0.000000 0.000000 -1.370 Sigmas : 0.034 0.246 Shft/esd: -3.38 10.31 AL3 moved 0.00A sum(shift/e.s.d)**2 : 117.77 AL ( 4) Values : 0.931 0.375000 0.000000 0.250000 -3.965 Sigmas : 0.023 0.270 Shft/esd: -4.07 11.63 AL4 moved 0.00A sum(shift/e.s.d)**2 : 151.73 FE ( 5) Values : 0.069 0.375000 0.000000 0.250000 -3.965 Sigmas : 0.023 0.270 Shft/esd: 4.07 11.63 FE5 moved 0.00A sum(shift/e.s.d)**2 : 151.73 O ( 6) Values : 1.000 -0.028832 0.055013 0.150899 0.720 Sigmas : 0.000317 0.000395 0.000394 0.081 Shft/esd: 0.50 0.06 -1.36 -3.34 O6 moved 0.01A sum(shift/e.s.d)**2 : 13.23 Maximum atom shift: 0.01 Atomic parameter sum(shift/error)**2 for phase 1 : 560.32 Calculated unit cell formula weight: 4994.300, density: 4.592gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:27:50 2006 Page 8 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 10: 290.82 Time: 0.11 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:27:50 2006 Page 9 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 50672. 0.1163 0.0946 0.1305 0.1165 0.082 0.977 Powder totals 2678 50672. 0.1163 0.0946 0.1305 0.1165 0.082 No serial correlation in fit at 90% confidence for 1.886 < DWd < 2.114 Cycle 11 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 5.0672E+04 ( 6.5702E+02) Reduced CHI**2 = 18.99 for 9 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.1745 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.7831*10.0**( -2) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 0.708 Sigmas : 0.065 Shft/esd: -12.80 Y1 moved 0.00A sum(shift/e.s.d)**2 : 163.74 FE ( 2) Values : 0.539 0.000000 0.000000 0.000000 0.414 Sigmas : 0.016 0.118 Shft/esd: 6.82 11.14 FE2 moved 0.00A sum(shift/e.s.d)**2 : 170.76 AL ( 3) Values : 0.461 0.000000 0.000000 0.000000 -0.054 Sigmas : 0.016 0.118 Shft/esd: -6.82 11.14 AL3 moved 0.00A sum(shift/e.s.d)**2 : 170.76 AL ( 4) Values : 0.780 0.375000 0.000000 0.250000 -0.737 Sigmas : 0.011 0.137 Shft/esd:-13.37 23.54 AL4 moved 0.00A sum(shift/e.s.d)**2 : 732.79 FE ( 5) Values : 0.220 0.375000 0.000000 0.250000 -0.737 Sigmas : 0.011 0.137 Shft/esd: 13.37 23.54 FE5 moved 0.00A sum(shift/e.s.d)**2 : 732.79 O ( 6) Values : 1.000 -0.029201 0.054151 0.150581 0.706 Sigmas : 0.000123 0.000146 0.000147 0.027 Shft/esd: -3.00 -5.89 -2.16 -0.52 O6 moved 0.01A sum(shift/e.s.d)**2 : 48.67 Maximum atom shift: 0.01 Atomic parameter sum(shift/error)**2 for phase 1 : 2019.50 Calculated unit cell formula weight: 5150.094, density: 4.735gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:27:50 2006 Page 10 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 11: 1115.95 Time: 0.11 sec Summary table of shift/esd for all variables Name Cycle 1 Cycle 2 Cycle 3 LNCN 4 4.45 10.31 11.14 LNCN 8 3.86 11.63 23.54 LNCN 9 -1.47 3.38 6.82 LNCN 10 1.07 -4.07 -13.37 1 1UISO 4.25 -2.84 -12.80 1 6X 0.38 0.50 -3.00 1 6Y 0.95 0.06 -5.89 1 6Z 1.05 -1.36 -2.16 1 6UISO 1.32 -3.34 -0.52 Fraction reversals 0.5556 0.2222 Number of shift/esds over ranges: 0< 10% 0 1 0 10< 20% 0 0 0 20< 40% 1 0 0 40< 80% 0 1 1 80< 160% 5 1 0 160< 320% 0 1 2 320< 640% 3 3 1 > 640% 0 2 5 ---------------------------------------------- Archiving GARNET2COPY.EXP as GARNET2COPY.O0C ---------------------------------------------- 1ttrium Iron Garnet tutorial Version Apr 3 15:30:15 2006 Page 1 |---------------------------------------------------------| | Program POWPREF Version MacOSX | | Prepares powder histograms for least-squares refinement | | Distributed on Tue Sep 13 14:13:19 2005 | |---------------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The last history record is : HSTRY 19 EXPGUI 1.77 1.46 (1 changes) -- 04/03/06 15:30:13 Data for bank 1 read from file garnet.raw The powder pattern has 2678 channels with 1 bins per channel Histogram weight factor is 1.00000 No fixed background points for this powder pattern The 2 excluded regions are (in deg): Exclude from: to: from: to: from: to: from: to: 0.0000 0.0000 159.0000 1000.0000 Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg The minimum possible weighted residual for this histogram is 0.0267 Histogram no. 1 on file GARNET2COPY.P01 updated with new excluded regions, background and incident spectrum data. CPU time = 0.01 to update histogram Lattice parameters for phase 1 are: a,b,c = 12.178123 12.178123 12.178123 angles = 90.000 90.000 90.000 volume = 1806.097 Profile function 1 for phase no. 1 has the coefficients p1-p 6: 0.354031E+03 -0.760404E+03 0.651592E+03 0.000000E+00 0.000000E+00 0.000000E+00 cutoff on the wings at 0.010 of maximum Minimum d-spacing used to generate reflections 0.9668 for phase 1 Minimum d-spacing used to generate reflections 0.9963 for phase 1 Minimum d-spacing for matching reflections 0.9706 Estimated number of reflections to be generated is 304 Number of reflections generated for phase 1 is 92 Total number of reflections generated for all phases is 92 CPU time = 0.02 sec. to generate reflections. CPU time = 0.01 sec. to locate reflection limits. CPU time = 0.00 sec. to match reflection ranges to powder pattern The maximum number of reflections contributing to any profile point is 5 CPU time = 0.01 sec. to update file 1ttrium Iron Garnet tutorial Version Apr 3 15:30:22 2006 Page 1 |----------------------------------------------------| | Program GENLES Version MacOSX | | General crystal structure refinement program | | Magnetic structure refinement added by M. Yethiraj | | Revised and corrected by Larson and Von Dreele | | Distributed on Tue Sep 13 14:13:15 2005 | |----------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The experiment file is: GARNET2COPY.EXP The last history record is : HSTRY 20 POWPREF MacOSX Apr 3 15:30:15 2006 Print summary shift/esd data after last cycle Maximum number of cycles is 3 Marquardt factor for matrix inversion = 1.00 Convergence for Sum(shift/esd)**2 less than 0.01 I/SigI cut-off is 1.00 Structure factors will be extracted from histogram 1 using extraction method codes 0 0 0 0 0 0 0 0 0 The atomic and magnetic scattering factors for 4 types of atoms are: Atom type b-len a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c g Y 0.775 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 Mag. ff : 0.5915 67.6080 1.5123 17.9000 -1.1130 14.1360 0.0000 0.0000 0.0080 Mag. ff : 14.4084 44.6580 5.1045 14.9040 -0.0535 3.3190 0.0000 0.0000 0.0028 2.000 FE 0.954 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114 Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000 AL 0.345 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa Y f' 0.006 -0.106 -0.386 -2.951 -0.406 0.000 0.000 0.000 0.000 0.000 f" 4.002 3.009 2.025 3.542 2.411 0.000 0.000 0.000 0.000 0.000 FE f' -1.339 -2.095 -1.179 0.301 0.244 0.000 0.000 0.000 0.000 0.000 f" 0.764 0.566 3.204 0.845 0.545 0.000 0.000 0.000 0.000 0.000 AL f' 0.318 0.269 0.204 0.056 0.032 0.000 0.000 0.000 0.000 0.000 f" 0.522 0.381 0.246 0.052 0.031 0.000 0.000 0.000 0.000 0.000 O f' 0.090 0.069 0.047 0.008 0.003 0.000 0.000 0.000 0.000 0.000 f" 0.073 0.052 0.032 0.006 0.004 0.000 0.000 0.000 0.000 0.000 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:30:22 2006 Page 2 Space group I a 3 d The lattice is centric I-centered cubic Laue symmetry m3m Multiplicity of a general site is 96 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X Y 1/2-Z ( 5) 1/2-Z 1/2+X Y ( 6) Y 1/2-Z 1/2+X ( 7) -Z 1/2+X 1/2-Y ( 8) 1/2-Y -Z 1/2+X ( 9) 1/2+Y 1/2-Z -X (10) -X 1/2+Y 1/2-Z (11) 1/2-Z -X 1/2+Y (12) 1/2+X 1/2-Y -Z (13) 1/4+Y 1/4+X 1/4+Z (14) 1/4+Z 1/4+Y 1/4+X (15) 1/4+X 1/4+Z 1/4+Y (16) 3/4+Y 1/4+X 1/4-Z (17) 1/4-Z 3/4+Y 1/4+X (18) 1/4+X 1/4-Z 3/4+Y (19) 3/4-Z 3/4+Y 1/4-X (20) 1/4-X 3/4-Z 3/4+Y (21) 3/4+X 1/4-Z 3/4-Y (22) 3/4-Y 3/4+X 1/4-Z (23) 1/4-Z 3/4-Y 3/4+X (24) 3/4+Y 1/4-X 3/4-Z The atom positions read in are: (all variable numbers (pn) are in hexadecimal) Type seq. At. name mult symm frac pn X pn Y pn Z pn u11 pn u22 pn u33 pn u12 pn u13 pn u23 pn Y 1 Y1 24222(100) 1.0000 1 0.1250 0 0.0000 0 0.2500 0 0.7 2 FE 2 FE2 16 -3(111) 0.5391 3 0.0000 0 0.0000 0 0.0000 0 0.4 4 AL 3 AL3 16 -3(111) 0.4609 5 0.0000 0 0.0000 0 0.0000 0-0.1 6 AL 4 AL4 24 -4(100) 0.7803 7 0.3750 0 0.0000 0 0.2500 0-0.7 8 FE 5 FE5 24 -4(100) 0.2197 9 0.3750 0 0.0000 0 0.2500 0-0.7 A O 6 O6 96 1 1.0000 B-0.0292 C 0.0542 D 0.1506 E 0.7 F Constraints read are LNCN 1 1 2X 1.0000 1 3X 1.0000 Parameter missing - 1 2X Parameter missing - 1 3X LNCN 2 1 2Y 1.0000 1 3Y 1.0000 Parameter missing - 1 2Y Parameter missing - 1 3Y LNCN 3 1 2Z 1.0000 1 3Z 1.0000 Parameter missing - 1 2Z Parameter missing - 1 3Z LNCN 4 1 2UISO 1.0000 1 3UISO 1.0000 LNCN 5 1 4X 1.0000 1 5X 1.0000 Parameter missing - 1 4X Parameter missing - 1 5X LNCN 6 1 4Y 1.0000 1 5Y 1.0000 Parameter missing - 1 4Y Parameter missing - 1 5Y LNCN 7 1 4Z 1.0000 1 5Z 1.0000 Parameter missing - 1 4Z Parameter missing - 1 5Z LNCN 8 1 4UISO 1.0000 1 5UISO 1.0000 LNCN 9 1 2FRAC 1.0000 1 3FRAC -1.0000 LNCN 10 1 4FRAC 1.0000 1 5FRAC -1.0000 Lattice parameters for phase 1 are: a b c alpha beta gamma 12.178123 12.178123 12.178123 90.0000 90.0000 90.0000 Phase/element fractions for phase no. 1 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:30:22 2006 Page 3 Hist Elm: PNC 1 1 nc Fraction: 1.0000 0 Dmp/Cnst: 0 0.000 0 Histogram scale factors: Hist/Typ: 1 PNC pn Scale : 3004.3 0 Dmp/Cnst: 0 0.000 0 Absorption coefficients for powder data: Hist/Typ: 1 PNC 0 pn Absc 1. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Absc 2. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Diffractometer constants for powder data: No. Type Lam 1 pn Zero pn Cnstr cn Damp 1 PNC 1.9090000 0 -4.885 0 0.000 0 0 Extinction coefficients for phase no. 1: Hist/Typ: 1 PNC pn Extinct.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Radiation damage coefficients for phase no. 1: Hist/Typ: 1 PNC pn Rad.dam.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Preferred orientation coeffs. for phase no. 1 histogram no. 1: Axis : 1 pn Dir./typ: 0.0 0.0 1.0 0 PO ratio: 1.0000 0 Dmp/Cnst: 0 0.000 0 PO frac.: 1.0000 0 Dmp/Cnst: 0 0.000 0 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:30:22 2006 Page 4 Profile coeff. for function type 1, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0: Coeff. : U pn V pn W pn asym pn F1 pn F2 pn Value : 3.540E+02 0-7.604E+02 0 6.516E+02 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 Diffuse scattering coefficients for powder data: No diffuse scattering coefficients for histogram 1 Background coefficients for powder data: Histogram no.: 1 Damping factor: 0 Use all points: Y Cosine Fourier series Param. : 1 pn 2 pn 3 pn Coeff. : 0.14333E+03 0 0.19912E+02 0 0.13190E+02 0 The constraint matrix has 15 terms 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:30:22 2006 Page 5 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 18669. 0.0706 0.0606 0.0667 0.0628 0.195 0.977 Powder totals 2678 18669. 0.0706 0.0606 0.0667 0.0628 0.195 No serial correlation in fit at 90% confidence for 1.887 < DWd < 2.113 Cycle 12 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.8669E+04 ( 2.1911E+02) Reduced CHI**2 = 7.000 for 11 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.0494 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.3641*10.0**( -3) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 0.989 0.125000 0.000000 0.250000 0.571 Sigmas : 0.008 0.075 Shft/esd: -1.43 -1.84 Y1 moved 0.00A sum(shift/e.s.d)**2 : 5.41 FE ( 2) Values : 0.570 0.000000 0.000000 0.000000 0.690 Sigmas : 0.011 0.077 Shft/esd: 2.82 3.57 FE2 moved 0.00A sum(shift/e.s.d)**2 : 20.67 AL ( 3) Values : 0.430 0.000000 0.000000 0.000000 0.222 Sigmas : 0.011 0.077 Shft/esd: -2.82 3.57 AL3 moved 0.00A sum(shift/e.s.d)**2 : 20.67 AL ( 4) Values : 0.712 0.375000 0.000000 0.250000 0.206 Sigmas : 0.009 0.106 Shft/esd: -7.32 8.88 AL4 moved 0.00A sum(shift/e.s.d)**2 : 132.46 FE ( 5) Values : 0.288 0.375000 0.000000 0.250000 0.206 Sigmas : 0.009 0.106 Shft/esd: 7.32 8.88 FE5 moved 0.00A sum(shift/e.s.d)**2 : 132.46 O ( 6) Values : 1.003 -0.029374 0.053934 0.150649 0.795 Sigmas : 0.005 0.000078 0.000089 0.000090 0.041 Shft/esd: 0.60 -2.21 -2.44 0.76 2.15 O6 moved 0.00A sum(shift/e.s.d)**2 : 16.38 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 328.04 Calculated unit cell formula weight: 5191.254, density: 4.773gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:30:23 2006 Page 6 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 12: 174.92 Time: 0.12 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:30:23 2006 Page 7 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 17693. 0.0687 0.0602 0.0648 0.0629 0.205 0.977 Powder totals 2678 17693. 0.0687 0.0602 0.0648 0.0629 0.205 No serial correlation in fit at 90% confidence for 1.887 < DWd < 2.113 Cycle 13 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.7693E+04 ( 2.0574E+02) Reduced CHI**2 = 6.634 for 11 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.0351 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.4359*10.0**( -3) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 0.990 0.125000 0.000000 0.250000 0.588 Sigmas : 0.008 0.072 Shft/esd: 0.16 0.24 Y1 moved 0.00A sum(shift/e.s.d)**2 : 0.08 FE ( 2) Values : 0.570 0.000000 0.000000 0.000000 0.692 Sigmas : 0.011 0.076 Shft/esd: 0.00 0.02 FE2 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 3) Values : 0.430 0.000000 0.000000 0.000000 0.224 Sigmas : 0.011 0.076 Shft/esd: 0.00 0.02 AL3 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 4) Values : 0.713 0.375000 0.000000 0.250000 0.176 Sigmas : 0.010 0.105 Shft/esd: 0.03 -0.29 AL4 moved 0.00A sum(shift/e.s.d)**2 : 0.08 FE ( 5) Values : 0.287 0.375000 0.000000 0.250000 0.176 Sigmas : 0.010 0.105 Shft/esd: -0.03 -0.29 FE5 moved 0.00A sum(shift/e.s.d)**2 : 0.08 O ( 6) Values : 1.003 -0.029372 0.053946 0.150638 0.795 Sigmas : 0.005 0.000078 0.000087 0.000088 0.041 Shft/esd: 0.01 0.02 0.14 -0.13 0.02 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.04 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 0.29 Calculated unit cell formula weight: 5193.752, density: 4.775gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:30:23 2006 Page 8 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 13: 0.21 Time: 0.11 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:30:23 2006 Page 9 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 17691. 0.0687 0.0602 0.0648 0.0629 0.205 0.977 Powder totals 2678 17691. 0.0687 0.0602 0.0648 0.0629 0.205 No serial correlation in fit at 90% confidence for 1.887 < DWd < 2.113 Cycle 14 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.7691E+04 ( 2.0571E+02) Reduced CHI**2 = 6.633 for 11 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.0349 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.4343*10.0**( -3) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 0.990 0.125000 0.000000 0.250000 0.587 Sigmas : 0.008 0.072 Shft/esd: -0.01 -0.01 Y1 moved 0.00A sum(shift/e.s.d)**2 : 0.00 FE ( 2) Values : 0.570 0.000000 0.000000 0.000000 0.691 Sigmas : 0.011 0.076 Shft/esd: 0.00 0.00 FE2 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 3) Values : 0.430 0.000000 0.000000 0.000000 0.223 Sigmas : 0.011 0.076 Shft/esd: 0.00 0.00 AL3 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 4) Values : 0.712 0.375000 0.000000 0.250000 0.178 Sigmas : 0.010 0.105 Shft/esd: -0.02 0.02 AL4 moved 0.00A sum(shift/e.s.d)**2 : 0.00 FE ( 5) Values : 0.288 0.375000 0.000000 0.250000 0.178 Sigmas : 0.010 0.105 Shft/esd: 0.02 0.02 FE5 moved 0.00A sum(shift/e.s.d)**2 : 0.00 O ( 6) Values : 1.003 -0.029373 0.053945 0.150638 0.796 Sigmas : 0.005 0.000078 0.000087 0.000088 0.041 Shft/esd: 0.01 -0.01 -0.01 0.00 0.01 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.00 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 0.00 Calculated unit cell formula weight: 5193.719, density: 4.775gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:30:23 2006 Page 10 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 14: 0.00 Time: 0.11 sec Summary table of shift/esd for all variables Name Cycle 1 Cycle 2 Cycle 3 LNCN 4 3.57 0.02 0.00 LNCN 8 8.88 -0.29 0.02 LNCN 9 2.82 0.00 0.00 LNCN 10 -7.32 0.03 -0.02 1 1FRAC -1.43 0.16 -0.01 1 1UISO -1.84 0.24 -0.01 1 6FRAC 0.60 0.00 0.01 1 6X -2.21 0.02 -0.01 1 6Y -2.44 0.14 -0.01 1 6Z 0.76 -0.13 0.00 1 6UISO 2.15 0.02 0.01 Fraction reversals 0.6364 0.8182 Number of shift/esds over ranges: 0< 10% 0 6 11 10< 20% 0 3 0 20< 40% 0 2 0 40< 80% 2 0 0 80< 160% 1 0 0 160< 320% 5 0 0 320< 640% 1 0 0 > 640% 2 0 0 Convergence was achieved ---------------------------------------------- Archiving GARNET2COPY.EXP as GARNET2COPY.O0E ---------------------------------------------- 1ttrium Iron Garnet tutorial Version Apr 3 15:32:39 2006 Page 1 |---------------------------------------------------------| | Program POWPREF Version MacOSX | | Prepares powder histograms for least-squares refinement | | Distributed on Tue Sep 13 14:13:19 2005 | |---------------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The last history record is : HSTRY 22 EXPGUI 1.77 1.46 (2 changes) -- 04/03/06 15:32:38 Data for bank 1 read from file garnet.raw The powder pattern has 2678 channels with 1 bins per channel Histogram weight factor is 1.00000 No fixed background points for this powder pattern The 2 excluded regions are (in deg): Exclude from: to: from: to: from: to: from: to: 0.0000 0.0000 159.0000 1000.0000 Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg The minimum possible weighted residual for this histogram is 0.0267 Histogram no. 1 on file GARNET2COPY.P01 updated with new excluded regions, background and incident spectrum data. CPU time = 0.01 to update histogram Lattice parameters for phase 1 are: a,b,c = 12.178123 12.178123 12.178123 angles = 90.000 90.000 90.000 volume = 1806.097 Profile function 1 for phase no. 1 has the coefficients p1-p 6: 0.354031E+03 -0.760404E+03 0.651592E+03 0.000000E+00 0.000000E+00 0.000000E+00 cutoff on the wings at 0.010 of maximum Minimum d-spacing used to generate reflections 0.9668 for phase 1 Minimum d-spacing used to generate reflections 0.9963 for phase 1 Minimum d-spacing for matching reflections 0.9706 Estimated number of reflections to be generated is 304 Number of reflections generated for phase 1 is 92 Total number of reflections generated for all phases is 92 CPU time = 0.02 sec. to generate reflections. CPU time = 0.01 sec. to locate reflection limits. CPU time = 0.00 sec. to match reflection ranges to powder pattern The maximum number of reflections contributing to any profile point is 5 CPU time = 0.01 sec. to update file 1ttrium Iron Garnet tutorial Version Apr 3 15:32:46 2006 Page 1 |----------------------------------------------------| | Program GENLES Version MacOSX | | General crystal structure refinement program | | Magnetic structure refinement added by M. Yethiraj | | Revised and corrected by Larson and Von Dreele | | Distributed on Tue Sep 13 14:13:15 2005 | |----------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The experiment file is: GARNET2COPY.EXP The last history record is : HSTRY 23 POWPREF MacOSX Apr 3 15:32:39 2006 Print summary shift/esd data after last cycle Maximum number of cycles is 3 Marquardt factor for matrix inversion = 1.00 Convergence for Sum(shift/esd)**2 less than 0.01 I/SigI cut-off is 1.00 Structure factors will be extracted from histogram 1 using extraction method codes 0 0 0 0 0 0 0 0 0 The atomic and magnetic scattering factors for 4 types of atoms are: Atom type b-len a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c g Y 0.775 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 Mag. ff : 0.5915 67.6080 1.5123 17.9000 -1.1130 14.1360 0.0000 0.0000 0.0080 Mag. ff : 14.4084 44.6580 5.1045 14.9040 -0.0535 3.3190 0.0000 0.0000 0.0028 2.000 FE 0.954 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114 Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000 AL 0.345 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa Y f' 0.006 -0.106 -0.386 -2.951 -0.406 0.000 0.000 0.000 0.000 0.000 f" 4.002 3.009 2.025 3.542 2.411 0.000 0.000 0.000 0.000 0.000 FE f' -1.339 -2.095 -1.179 0.301 0.244 0.000 0.000 0.000 0.000 0.000 f" 0.764 0.566 3.204 0.845 0.545 0.000 0.000 0.000 0.000 0.000 AL f' 0.318 0.269 0.204 0.056 0.032 0.000 0.000 0.000 0.000 0.000 f" 0.522 0.381 0.246 0.052 0.031 0.000 0.000 0.000 0.000 0.000 O f' 0.090 0.069 0.047 0.008 0.003 0.000 0.000 0.000 0.000 0.000 f" 0.073 0.052 0.032 0.006 0.004 0.000 0.000 0.000 0.000 0.000 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:32:46 2006 Page 2 Space group I a 3 d The lattice is centric I-centered cubic Laue symmetry m3m Multiplicity of a general site is 96 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X Y 1/2-Z ( 5) 1/2-Z 1/2+X Y ( 6) Y 1/2-Z 1/2+X ( 7) -Z 1/2+X 1/2-Y ( 8) 1/2-Y -Z 1/2+X ( 9) 1/2+Y 1/2-Z -X (10) -X 1/2+Y 1/2-Z (11) 1/2-Z -X 1/2+Y (12) 1/2+X 1/2-Y -Z (13) 1/4+Y 1/4+X 1/4+Z (14) 1/4+Z 1/4+Y 1/4+X (15) 1/4+X 1/4+Z 1/4+Y (16) 3/4+Y 1/4+X 1/4-Z (17) 1/4-Z 3/4+Y 1/4+X (18) 1/4+X 1/4-Z 3/4+Y (19) 3/4-Z 3/4+Y 1/4-X (20) 1/4-X 3/4-Z 3/4+Y (21) 3/4+X 1/4-Z 3/4-Y (22) 3/4-Y 3/4+X 1/4-Z (23) 1/4-Z 3/4-Y 3/4+X (24) 3/4+Y 1/4-X 3/4-Z The atom positions read in are: (all variable numbers (pn) are in hexadecimal) Type seq. At. name mult symm frac pn X pn Y pn Z pn u11 pn u22 pn u33 pn u12 pn u13 pn u23 pn Y 1 Y1 24222(100) 0.9897 0 0.1250 0 0.0000 0 0.2500 0 0.6 1 FE 2 FE2 16 -3(111) 0.5699 2 0.0000 0 0.0000 0 0.0000 0 0.7 3 AL 3 AL3 16 -3(111) 0.4301 4 0.0000 0 0.0000 0 0.0000 0 0.2 5 AL 4 AL4 24 -4(100) 0.7124 6 0.3750 0 0.0000 0 0.2500 0 0.2 7 FE 5 FE5 24 -4(100) 0.2876 8 0.3750 0 0.0000 0 0.2500 0 0.2 9 O 6 O6 96 1 1.0029 0-0.0294 A 0.0539 B 0.1506 C 0.8 D Constraints read are LNCN 1 1 2X 1.0000 1 3X 1.0000 Parameter missing - 1 2X Parameter missing - 1 3X LNCN 2 1 2Y 1.0000 1 3Y 1.0000 Parameter missing - 1 2Y Parameter missing - 1 3Y LNCN 3 1 2Z 1.0000 1 3Z 1.0000 Parameter missing - 1 2Z Parameter missing - 1 3Z LNCN 4 1 2UISO 1.0000 1 3UISO 1.0000 LNCN 5 1 4X 1.0000 1 5X 1.0000 Parameter missing - 1 4X Parameter missing - 1 5X LNCN 6 1 4Y 1.0000 1 5Y 1.0000 Parameter missing - 1 4Y Parameter missing - 1 5Y LNCN 7 1 4Z 1.0000 1 5Z 1.0000 Parameter missing - 1 4Z Parameter missing - 1 5Z LNCN 8 1 4UISO 1.0000 1 5UISO 1.0000 LNCN 9 1 2FRAC 1.0000 1 3FRAC -1.0000 LNCN 10 1 4FRAC 1.0000 1 5FRAC -1.0000 Lattice parameters for phase 1 are: a b c alpha beta gamma 12.178123 12.178123 12.178123 90.0000 90.0000 90.0000 Phase/element fractions for phase no. 1 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:32:46 2006 Page 3 Hist Elm: PNC 1 1 nc Fraction: 1.0000 0 Dmp/Cnst: 0 0.000 0 Histogram scale factors: Hist/Typ: 1 PNC pn Scale : 3004.3 0 Dmp/Cnst: 0 0.000 0 Absorption coefficients for powder data: Hist/Typ: 1 PNC 0 pn Absc 1. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Absc 2. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Diffractometer constants for powder data: No. Type Lam 1 pn Zero pn Cnstr cn Damp 1 PNC 1.9090000 0 -4.885 0 0.000 0 0 Extinction coefficients for phase no. 1: Hist/Typ: 1 PNC pn Extinct.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Radiation damage coefficients for phase no. 1: Hist/Typ: 1 PNC pn Rad.dam.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Preferred orientation coeffs. for phase no. 1 histogram no. 1: Axis : 1 pn Dir./typ: 0.0 0.0 1.0 0 PO ratio: 1.0000 0 Dmp/Cnst: 0 0.000 0 PO frac.: 1.0000 0 Dmp/Cnst: 0 0.000 0 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:32:46 2006 Page 4 Profile coeff. for function type 1, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0: Coeff. : U pn V pn W pn asym pn F1 pn F2 pn Value : 3.540E+02 0-7.604E+02 0 6.516E+02 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 Diffuse scattering coefficients for powder data: No diffuse scattering coefficients for histogram 1 Background coefficients for powder data: Histogram no.: 1 Damping factor: 0 Use all points: Y Cosine Fourier series Param. : 1 pn 2 pn 3 pn Coeff. : 0.14333E+03 0 0.19912E+02 0 0.13190E+02 0 The constraint matrix has 13 terms 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:32:46 2006 Page 5 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 17691. 0.0687 0.0602 0.0648 0.0629 0.205 0.977 Powder totals 2678 17691. 0.0687 0.0602 0.0648 0.0629 0.205 No serial correlation in fit at 90% confidence for 1.886 < DWd < 2.114 Cycle 15 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.7691E+04 ( 2.0560E+02) Reduced CHI**2 = 6.628 for 9 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.0349 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.1740*10.0**( -1) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 0.990 0.125000 0.000000 0.250000 0.587 Sigmas : 0.033 Shft/esd: 0.00 Y1 moved 0.00A sum(shift/e.s.d)**2 : 0.00 FE ( 2) Values : 0.570 0.000000 0.000000 0.000000 0.691 Sigmas : 0.011 0.076 Shft/esd: 0.00 0.00 FE2 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 3) Values : 0.430 0.000000 0.000000 0.000000 0.223 Sigmas : 0.011 0.076 Shft/esd: 0.00 0.00 AL3 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 4) Values : 0.712 0.375000 0.000000 0.250000 0.178 Sigmas : 0.009 0.099 Shft/esd: 0.00 0.00 AL4 moved 0.00A sum(shift/e.s.d)**2 : 0.00 FE ( 5) Values : 0.288 0.375000 0.000000 0.250000 0.178 Sigmas : 0.009 0.099 Shft/esd: 0.00 0.00 FE5 moved 0.00A sum(shift/e.s.d)**2 : 0.00 O ( 6) Values : 1.003 -0.029373 0.053945 0.150638 0.796 Sigmas : 0.000078 0.000086 0.000088 0.016 Shft/esd: 0.00 0.01 0.00 0.00 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.00 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 0.00 Calculated unit cell formula weight: 5193.715, density: 4.775gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:32:46 2006 Page 6 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 15: 0.00 Time: 0.11 sec Summary table of shift/esd for all variables Name Cycle 1 LNCN 4 0.00 LNCN 8 0.00 LNCN 9 0.00 LNCN 10 0.00 1 1UISO 0.00 1 6X 0.00 1 6Y 0.00 1 6Z 0.00 1 6UISO 0.00 Fraction reversals Number of shift/esds over ranges: 0< 10% 9 10< 20% 0 20< 40% 0 40< 80% 0 80< 160% 0 160< 320% 0 320< 640% 0 > 640% 0 Convergence was achieved ---------------------------------------------- Archiving GARNET2COPY.EXP as GARNET2COPY.O10 ---------------------------------------------- 1ttrium Iron Garnet tutorial Version Apr 3 15:33:56 2006 Page 1 |---------------------------------------------------------| | Program POWPREF Version MacOSX | | Prepares powder histograms for least-squares refinement | | Distributed on Tue Sep 13 14:13:19 2005 | |---------------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The last history record is : HSTRY 25 EXPGUI 1.77 1.46 (5 changes) -- 04/03/06 15:33:53 Data for bank 1 read from file garnet.raw The powder pattern has 2678 channels with 1 bins per channel Histogram weight factor is 1.00000 No fixed background points for this powder pattern The 2 excluded regions are (in deg): Exclude from: to: from: to: from: to: from: to: 0.0000 0.0000 159.0000 1000.0000 Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg The minimum possible weighted residual for this histogram is 0.0267 Histogram no. 1 on file GARNET2COPY.P01 updated with new excluded regions, background and incident spectrum data. CPU time = 0.01 to update histogram Lattice parameters for phase 1 are: a,b,c = 12.178123 12.178123 12.178123 angles = 90.000 90.000 90.000 volume = 1806.097 Profile function 1 for phase no. 1 has the coefficients p1-p 6: 0.354031E+03 -0.760404E+03 0.651592E+03 0.000000E+00 0.000000E+00 0.000000E+00 cutoff on the wings at 0.010 of maximum Minimum d-spacing used to generate reflections 0.9668 for phase 1 Minimum d-spacing used to generate reflections 0.9963 for phase 1 Minimum d-spacing for matching reflections 0.9706 Estimated number of reflections to be generated is 304 Number of reflections generated for phase 1 is 92 Total number of reflections generated for all phases is 92 CPU time = 0.02 sec. to generate reflections. CPU time = 0.01 sec. to locate reflection limits. CPU time = 0.00 sec. to match reflection ranges to powder pattern The maximum number of reflections contributing to any profile point is 5 CPU time = 0.01 sec. to update file 1ttrium Iron Garnet tutorial Version Apr 3 15:34:04 2006 Page 1 |----------------------------------------------------| | Program GENLES Version MacOSX | | General crystal structure refinement program | | Magnetic structure refinement added by M. Yethiraj | | Revised and corrected by Larson and Von Dreele | | Distributed on Tue Sep 13 14:13:15 2005 | |----------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The experiment file is: GARNET2COPY.EXP The last history record is : HSTRY 26 POWPREF MacOSX Apr 3 15:33:56 2006 Print summary shift/esd data after last cycle Maximum number of cycles is 3 Marquardt factor for matrix inversion = 1.00 Convergence for Sum(shift/esd)**2 less than 0.01 I/SigI cut-off is 1.00 Structure factors will be extracted from histogram 1 using extraction method codes 0 0 0 0 0 0 0 0 0 The atomic and magnetic scattering factors for 4 types of atoms are: Atom type b-len a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c g Y 0.775 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 Mag. ff : 0.5915 67.6080 1.5123 17.9000 -1.1130 14.1360 0.0000 0.0000 0.0080 Mag. ff : 14.4084 44.6580 5.1045 14.9040 -0.0535 3.3190 0.0000 0.0000 0.0028 2.000 FE 0.954 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114 Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000 AL 0.345 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa Y f' 0.006 -0.106 -0.386 -2.951 -0.406 0.000 0.000 0.000 0.000 0.000 f" 4.002 3.009 2.025 3.542 2.411 0.000 0.000 0.000 0.000 0.000 FE f' -1.339 -2.095 -1.179 0.301 0.244 0.000 0.000 0.000 0.000 0.000 f" 0.764 0.566 3.204 0.845 0.545 0.000 0.000 0.000 0.000 0.000 AL f' 0.318 0.269 0.204 0.056 0.032 0.000 0.000 0.000 0.000 0.000 f" 0.522 0.381 0.246 0.052 0.031 0.000 0.000 0.000 0.000 0.000 O f' 0.090 0.069 0.047 0.008 0.003 0.000 0.000 0.000 0.000 0.000 f" 0.073 0.052 0.032 0.006 0.004 0.000 0.000 0.000 0.000 0.000 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:34:05 2006 Page 2 Space group I a 3 d The lattice is centric I-centered cubic Laue symmetry m3m Multiplicity of a general site is 96 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X Y 1/2-Z ( 5) 1/2-Z 1/2+X Y ( 6) Y 1/2-Z 1/2+X ( 7) -Z 1/2+X 1/2-Y ( 8) 1/2-Y -Z 1/2+X ( 9) 1/2+Y 1/2-Z -X (10) -X 1/2+Y 1/2-Z (11) 1/2-Z -X 1/2+Y (12) 1/2+X 1/2-Y -Z (13) 1/4+Y 1/4+X 1/4+Z (14) 1/4+Z 1/4+Y 1/4+X (15) 1/4+X 1/4+Z 1/4+Y (16) 3/4+Y 1/4+X 1/4-Z (17) 1/4-Z 3/4+Y 1/4+X (18) 1/4+X 1/4-Z 3/4+Y (19) 3/4-Z 3/4+Y 1/4-X (20) 1/4-X 3/4-Z 3/4+Y (21) 3/4+X 1/4-Z 3/4-Y (22) 3/4-Y 3/4+X 1/4-Z (23) 1/4-Z 3/4-Y 3/4+X (24) 3/4+Y 1/4-X 3/4-Z The atom positions read in are: (all variable numbers (pn) are in hexadecimal) Type seq. At. name mult symm frac pn X pn Y pn Z pn u11 pn u22 pn u33 pn u12 pn u13 pn u23 pn Y 1 Y1 24222(100) 1.0000 0 0.1250 0 0.0000 0 0.2500 0 0.6 1 FE 2 FE2 16 -3(111) 0.5699 2 0.0000 0 0.0000 0 0.0000 0 0.7 3 AL 3 AL3 16 -3(111) 0.4301 4 0.0000 0 0.0000 0 0.0000 0 0.2 5 AL 4 AL4 24 -4(100) 0.7124 6 0.3750 0 0.0000 0 0.2500 0 0.2 7 FE 5 FE5 24 -4(100) 0.2876 8 0.3750 0 0.0000 0 0.2500 0 0.2 9 O 6 O6 96 1 1.0000 0-0.0294 A 0.0539 B 0.1506 C 0.8 D Constraints read are LNCN 1 1 2X 1.0000 1 3X 1.0000 Parameter missing - 1 2X Parameter missing - 1 3X LNCN 2 1 2Y 1.0000 1 3Y 1.0000 Parameter missing - 1 2Y Parameter missing - 1 3Y LNCN 3 1 2Z 1.0000 1 3Z 1.0000 Parameter missing - 1 2Z Parameter missing - 1 3Z LNCN 4 1 2UISO 1.0000 1 3UISO 1.0000 LNCN 5 1 4X 1.0000 1 5X 1.0000 Parameter missing - 1 4X Parameter missing - 1 5X LNCN 6 1 4Y 1.0000 1 5Y 1.0000 Parameter missing - 1 4Y Parameter missing - 1 5Y LNCN 7 1 4Z 1.0000 1 5Z 1.0000 Parameter missing - 1 4Z Parameter missing - 1 5Z LNCN 8 1 4UISO 1.0000 1 5UISO 1.0000 LNCN 9 1 2FRAC 1.0000 1 3FRAC -1.0000 LNCN 10 1 4FRAC 1.0000 1 5FRAC -1.0000 Lattice parameters for phase 1 are: a b c alpha beta gamma 12.178123 12.178123 12.178123 90.0000 90.0000 90.0000 Phase/element fractions for phase no. 1 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:34:05 2006 Page 3 Hist Elm: PNC 1 1 nc Fraction: 1.0000 0 Dmp/Cnst: 0 0.000 0 Histogram scale factors: Hist/Typ: 1 PNC pn Scale : 3004.3 0 Dmp/Cnst: 0 0.000 0 Absorption coefficients for powder data: Hist/Typ: 1 PNC 0 pn Absc 1. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Absc 2. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Diffractometer constants for powder data: No. Type Lam 1 pn Zero pn Cnstr cn Damp 1 PNC 1.9090000 0 -4.885 0 0.000 0 0 Extinction coefficients for phase no. 1: Hist/Typ: 1 PNC pn Extinct.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Radiation damage coefficients for phase no. 1: Hist/Typ: 1 PNC pn Rad.dam.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Preferred orientation coeffs. for phase no. 1 histogram no. 1: Axis : 1 pn Dir./typ: 0.0 0.0 1.0 0 PO ratio: 1.0000 0 Dmp/Cnst: 0 0.000 0 PO frac.: 1.0000 0 Dmp/Cnst: 0 0.000 0 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:34:05 2006 Page 4 Profile coeff. for function type 1, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0: Coeff. : U pn V pn W pn asym pn F1 pn F2 pn Value : 3.540E+02 0-7.604E+02 0 6.516E+02 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 Diffuse scattering coefficients for powder data: No diffuse scattering coefficients for histogram 1 Background coefficients for powder data: Histogram no.: 1 Damping factor: 0 Use all points: Y Cosine Fourier series Param. : 1 pn 2 pn 3 pn Coeff. : 0.14333E+03 0 0.19912E+02 0 0.13190E+02 0 The constraint matrix has 13 terms 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:34:05 2006 Page 5 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 17775. 0.0689 0.0601 0.0647 0.0626 0.204 0.977 Powder totals 2678 17775. 0.0689 0.0601 0.0647 0.0626 0.204 No serial correlation in fit at 90% confidence for 1.886 < DWd < 2.114 Cycle 16 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.7775E+04 ( 2.0675E+02) Reduced CHI**2 = 6.660 for 9 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.0354 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.1729*10.0**( -1) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 0.672 Sigmas : 0.033 Shft/esd: 2.58 Y1 moved 0.00A sum(shift/e.s.d)**2 : 6.66 FE ( 2) Values : 0.568 0.000000 0.000000 0.000000 0.680 Sigmas : 0.011 0.076 Shft/esd: -0.13 -0.15 FE2 moved 0.00A sum(shift/e.s.d)**2 : 0.04 AL ( 3) Values : 0.432 0.000000 0.000000 0.000000 0.212 Sigmas : 0.011 0.076 Shft/esd: 0.13 -0.15 AL3 moved 0.00A sum(shift/e.s.d)**2 : 0.04 AL ( 4) Values : 0.717 0.375000 0.000000 0.250000 0.127 Sigmas : 0.009 0.099 Shft/esd: 0.53 -0.51 AL4 moved 0.00A sum(shift/e.s.d)**2 : 0.54 FE ( 5) Values : 0.283 0.375000 0.000000 0.250000 0.127 Sigmas : 0.009 0.099 Shft/esd: -0.53 -0.51 FE5 moved 0.00A sum(shift/e.s.d)**2 : 0.54 O ( 6) Values : 1.000 -0.029370 0.053964 0.150646 0.772 Sigmas : 0.000078 0.000086 0.000089 0.016 Shft/esd: 0.04 0.22 0.09 -1.48 O6 moved 0.00A sum(shift/e.s.d)**2 : 2.25 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 10.07 Calculated unit cell formula weight: 5207.333, density: 4.788gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:34:05 2006 Page 6 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 16: 9.49 Time: 0.12 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:34:05 2006 Page 7 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 17704. 0.0687 0.0602 0.0647 0.0629 0.205 0.977 Powder totals 2678 17704. 0.0687 0.0602 0.0647 0.0629 0.205 No serial correlation in fit at 90% confidence for 1.886 < DWd < 2.114 Cycle 17 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.7704E+04 ( 2.0578E+02) Reduced CHI**2 = 6.633 for 9 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.0342 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.1732*10.0**( -1) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 0.672 Sigmas : 0.033 Shft/esd: 0.01 Y1 moved 0.00A sum(shift/e.s.d)**2 : 0.00 FE ( 2) Values : 0.569 0.000000 0.000000 0.000000 0.681 Sigmas : 0.011 0.076 Shft/esd: 0.01 0.01 FE2 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 3) Values : 0.431 0.000000 0.000000 0.000000 0.213 Sigmas : 0.011 0.076 Shft/esd: -0.01 0.01 AL3 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 4) Values : 0.717 0.375000 0.000000 0.250000 0.130 Sigmas : 0.009 0.099 Shft/esd: -0.02 0.03 AL4 moved 0.00A sum(shift/e.s.d)**2 : 0.00 FE ( 5) Values : 0.283 0.375000 0.000000 0.250000 0.130 Sigmas : 0.009 0.099 Shft/esd: 0.02 0.03 FE5 moved 0.00A sum(shift/e.s.d)**2 : 0.00 O ( 6) Values : 1.000 -0.029371 0.053964 0.150647 0.772 Sigmas : 0.000078 0.000086 0.000088 0.016 Shft/esd: -0.01 -0.01 0.00 0.01 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.00 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 0.00 Calculated unit cell formula weight: 5207.532, density: 4.788gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:34:05 2006 Page 8 CPU times for matrix build 0.11 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 17: 0.00 Time: 0.11 sec Summary table of shift/esd for all variables Name Cycle 1 Cycle 2 LNCN 4 -0.15 0.01 LNCN 8 -0.51 0.03 LNCN 9 -0.13 0.01 LNCN 10 0.53 -0.02 1 1UISO 2.58 0.01 1 6X 0.04 -0.01 1 6Y 0.22 -0.01 1 6Z 0.09 0.00 1 6UISO -1.48 0.01 Fraction reversals 0.7778 Number of shift/esds over ranges: 0< 10% 2 9 10< 20% 2 0 20< 40% 1 0 40< 80% 2 0 80< 160% 1 0 160< 320% 1 0 320< 640% 0 0 > 640% 0 0 Convergence was achieved ---------------------------------------------- Archiving GARNET2COPY.EXP as GARNET2COPY.O12 ---------------------------------------------- 1ttrium Iron Garnet tutorial Version Apr 3 15:38:25 2006 Page 1 |---------------------------------------------------------| | Program POWPREF Version MacOSX | | Prepares powder histograms for least-squares refinement | | Distributed on Tue Sep 13 14:13:19 2005 | |---------------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The last history record is : HSTRY 28 EXPGUI 1.77 1.46 (6 changes) -- 04/03/06 15:38:23 Data for bank 1 read from file garnet.raw The powder pattern has 2678 channels with 1 bins per channel Histogram weight factor is 1.00000 No fixed background points for this powder pattern The 2 excluded regions are (in deg): Exclude from: to: from: to: from: to: from: to: 0.0000 0.0000 159.0000 1000.0000 Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg The minimum possible weighted residual for this histogram is 0.0267 Histogram no. 1 on file GARNET2COPY.P01 updated with new excluded regions, background and incident spectrum data. CPU time = 0.01 to update histogram Lattice parameters for phase 1 are: a,b,c = 12.178123 12.178123 12.178123 angles = 90.000 90.000 90.000 volume = 1806.097 Profile function 1 for phase no. 1 has the coefficients p1-p 6: 0.354031E+03 -0.760404E+03 0.651592E+03 0.000000E+00 0.000000E+00 0.000000E+00 cutoff on the wings at 0.010 of maximum Minimum d-spacing used to generate reflections 0.9668 for phase 1 Minimum d-spacing used to generate reflections 0.9963 for phase 1 Minimum d-spacing for matching reflections 0.9706 Estimated number of reflections to be generated is 304 Number of reflections generated for phase 1 is 92 Total number of reflections generated for all phases is 92 CPU time = 0.02 sec. to generate reflections. CPU time = 0.01 sec. to locate reflection limits. CPU time = 0.00 sec. to match reflection ranges to powder pattern The maximum number of reflections contributing to any profile point is 5 CPU time = 0.01 sec. to update file 1ttrium Iron Garnet tutorial Version Apr 3 15:38:33 2006 Page 1 |----------------------------------------------------| | Program GENLES Version MacOSX | | General crystal structure refinement program | | Magnetic structure refinement added by M. Yethiraj | | Revised and corrected by Larson and Von Dreele | | Distributed on Tue Sep 13 14:13:15 2005 | |----------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The experiment file is: GARNET2COPY.EXP The last history record is : HSTRY 29 POWPREF MacOSX Apr 3 15:38:25 2006 Print summary shift/esd data after last cycle Maximum number of cycles is 3 Marquardt factor for matrix inversion = 1.00 Convergence for Sum(shift/esd)**2 less than 0.01 I/SigI cut-off is 1.00 Structure factors will be extracted from histogram 1 using extraction method codes 0 0 0 0 0 0 0 0 0 The atomic and magnetic scattering factors for 4 types of atoms are: Atom type b-len a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c g Y 0.775 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 Mag. ff : 0.5915 67.6080 1.5123 17.9000 -1.1130 14.1360 0.0000 0.0000 0.0080 Mag. ff : 14.4084 44.6580 5.1045 14.9040 -0.0535 3.3190 0.0000 0.0000 0.0028 2.000 FE 0.954 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114 Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000 AL 0.345 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa Y f' 0.006 -0.106 -0.386 -2.951 -0.406 0.000 0.000 0.000 0.000 0.000 f" 4.002 3.009 2.025 3.542 2.411 0.000 0.000 0.000 0.000 0.000 FE f' -1.339 -2.095 -1.179 0.301 0.244 0.000 0.000 0.000 0.000 0.000 f" 0.764 0.566 3.204 0.845 0.545 0.000 0.000 0.000 0.000 0.000 AL f' 0.318 0.269 0.204 0.056 0.032 0.000 0.000 0.000 0.000 0.000 f" 0.522 0.381 0.246 0.052 0.031 0.000 0.000 0.000 0.000 0.000 O f' 0.090 0.069 0.047 0.008 0.003 0.000 0.000 0.000 0.000 0.000 f" 0.073 0.052 0.032 0.006 0.004 0.000 0.000 0.000 0.000 0.000 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:38:33 2006 Page 2 Space group I a 3 d The lattice is centric I-centered cubic Laue symmetry m3m Multiplicity of a general site is 96 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X Y 1/2-Z ( 5) 1/2-Z 1/2+X Y ( 6) Y 1/2-Z 1/2+X ( 7) -Z 1/2+X 1/2-Y ( 8) 1/2-Y -Z 1/2+X ( 9) 1/2+Y 1/2-Z -X (10) -X 1/2+Y 1/2-Z (11) 1/2-Z -X 1/2+Y (12) 1/2+X 1/2-Y -Z (13) 1/4+Y 1/4+X 1/4+Z (14) 1/4+Z 1/4+Y 1/4+X (15) 1/4+X 1/4+Z 1/4+Y (16) 3/4+Y 1/4+X 1/4-Z (17) 1/4-Z 3/4+Y 1/4+X (18) 1/4+X 1/4-Z 3/4+Y (19) 3/4-Z 3/4+Y 1/4-X (20) 1/4-X 3/4-Z 3/4+Y (21) 3/4+X 1/4-Z 3/4-Y (22) 3/4-Y 3/4+X 1/4-Z (23) 1/4-Z 3/4-Y 3/4+X (24) 3/4+Y 1/4-X 3/4-Z The atom positions read in are: (all variable numbers (pn) are in hexadecimal) Type seq. At. name mult symm frac pn X pn Y pn Z pn u11 pn u22 pn u33 pn u12 pn u13 pn u23 pn Y 1 Y1 24222(100) 1.0000 0 0.1250 0 0.0000 0 0.2500 0 0.7 1 FE 2 FE2 16 -3(111) 0.5686 2 0.0000 0 0.0000 0 0.0000 0 0.7 3 AL 3 AL3 16 -3(111) 0.4314 4 0.0000 0 0.0000 0 0.0000 0 0.2 5 AL 4 AL4 24 -4(100) 0.7170 6 0.3750 0 0.0000 0 0.2500 0 0.1 7 FE 5 FE5 24 -4(100) 0.2830 8 0.3750 0 0.0000 0 0.2500 0 0.1 9 O 6 O6 96 1 1.0000 0-0.0294 A 0.0540 B 0.1506 C 0.8 D Constraints read are LNCN 1 1 2X 1.0000 1 3X 1.0000 Parameter missing - 1 2X Parameter missing - 1 3X LNCN 2 1 2Y 1.0000 1 3Y 1.0000 Parameter missing - 1 2Y Parameter missing - 1 3Y LNCN 3 1 2Z 1.0000 1 3Z 1.0000 Parameter missing - 1 2Z Parameter missing - 1 3Z LNCN 4 1 2UISO 1.0000 1 3UISO 1.0000 LNCN 5 1 4X 1.0000 1 5X 1.0000 Parameter missing - 1 4X Parameter missing - 1 5X LNCN 6 1 4Y 1.0000 1 5Y 1.0000 Parameter missing - 1 4Y Parameter missing - 1 5Y LNCN 7 1 4Z 1.0000 1 5Z 1.0000 Parameter missing - 1 4Z Parameter missing - 1 5Z LNCN 8 1 4UISO 1.0000 1 5UISO 1.0000 LNCN 9 1 2FRAC 1.0000 1 3FRAC -1.0000 LNCN 10 1 4FRAC 1.0000 1 5FRAC -1.0000 Lattice parameters for phase 1 are: a b c alpha beta gamma 12.178123 12.178123 12.178123 90.0000 90.0000 90.0000 Phase/element fractions for phase no. 1 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:38:33 2006 Page 3 Hist Elm: PNC 1 1 nc Fraction: 1.0000 0 Dmp/Cnst: 0 0.000 0 Histogram scale factors: Hist/Typ: 1 PNC pn Scale : 3004.3 0 Dmp/Cnst: 0 0.000 0 Absorption coefficients for powder data: Hist/Typ: 1 PNC 0 pn Absc 1. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Absc 2. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Diffractometer constants for powder data: No. Type Lam 1 pn Zero pn Cnstr cn Damp 1 PNC 1.9090000 0 -4.885 0 0.000 0 0 Extinction coefficients for phase no. 1: Hist/Typ: 1 PNC pn Extinct.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Radiation damage coefficients for phase no. 1: Hist/Typ: 1 PNC pn Rad.dam.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Preferred orientation coeffs. for phase no. 1 histogram no. 1: Axis : 1 pn Dir./typ: 0.0 0.0 1.0 0 PO ratio: 1.0000 0 Dmp/Cnst: 0 0.000 0 PO frac.: 1.0000 0 Dmp/Cnst: 0 0.000 0 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:38:33 2006 Page 4 Profile coeff. for function type 1, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0: Coeff. : U pn V pn W pn asym pn F1 pn F2 pn Value : 3.540E+02 0-7.604E+02 0 6.516E+02 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 Diffuse scattering coefficients for powder data: No diffuse scattering coefficients for histogram 1 Background coefficients for powder data: Histogram no.: 1 Damping factor: 0 Use all points: Y Shifted Chebyshev function of first kind Param. : 1 pn 2 pn 3 pn 4 pn 5 pn 6 pn Coeff. : 0.10000E+01 E 0.00000E+00 F 0.00000E+00 10 0.00000E+00 11 0.00000E+00 12 0.00000E+00 13 Param. : 7 pn 8 pn Coeff. : 0.00000E+00 14 0.00000E+00 15 The constraint matrix has 21 terms 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:38:33 2006 Page 5 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 1.70947E+06 0.6754 0.5922 0.6738 0.5913 0.002 0.977 Powder totals 2678 1.70947E+06 0.6754 0.5922 0.6738 0.5913 0.002 No serial correlation in fit at 90% confidence for 1.892 < DWd < 2.108 Cycle 18 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.7095E+06 ( 2.3396E+04) Reduced CHI**2 = 642.4 for 17 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.6078 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.3790*10.0**( -4) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 0.630 Sigmas : 0.335 Shft/esd: -0.13 Y1 moved 0.00A sum(shift/e.s.d)**2 : 0.02 FE ( 2) Values : 0.572 0.000000 0.000000 0.000000 0.682 Sigmas : 0.106 0.751 Shft/esd: 0.03 0.00 FE2 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 3) Values : 0.428 0.000000 0.000000 0.000000 0.214 Sigmas : 0.106 0.751 Shft/esd: -0.03 0.00 AL3 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 4) Values : 0.710 0.375000 0.000000 0.250000 0.186 Sigmas : 0.089 0.974 Shft/esd: -0.08 0.06 AL4 moved 0.00A sum(shift/e.s.d)**2 : 0.01 FE ( 5) Values : 0.290 0.375000 0.000000 0.250000 0.186 Sigmas : 0.089 0.974 Shft/esd: 0.08 0.06 FE5 moved 0.00A sum(shift/e.s.d)**2 : 0.01 O ( 6) Values : 1.000 -0.029356 0.053957 0.150708 0.733 Sigmas : 0.000777 0.000850 0.000884 0.166 Shft/esd: 0.02 -0.01 0.07 -0.23 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.06 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 0.10 Calculated unit cell formula weight: 5213.675, density: 4.793gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:38:33 2006 Page 6 Background coefficients for histogram no. 1: Param. : 1 2 3 4 5 6 Coeff. : 1.399542E+02 -2.153445E+01 1.058102E+01 3.326799E-01 1.508520E+00 -4.273830E+00 Sigmas : 6.740775E+00 1.305722E+01 1.134927E+01 1.079969E+01 8.929873E+00 8.779860E+00 Shift/esd: 20.61 -1.65 0.93 0.03 0.17 -0.49 Param. : 7 8 Coeff. : 3.548805E+00 -2.882885E+00 Sigmas : 5.811066E+00 5.735296E+00 Shift/esd: 0.61 -0.50 Background coef. sum(shift/error)**2 : 429.42 CPU times for matrix build 0.13 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 18: 429.50 Time: 0.13 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:38:33 2006 Page 7 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 16534. 0.0664 0.0572 0.0650 0.0624 0.217 0.977 Powder totals 2678 16534. 0.0664 0.0572 0.0650 0.0624 0.217 No serial correlation in fit at 90% confidence for 1.892 < DWd < 2.108 Cycle 19 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.6534E+04 ( 1.9017E+02) Reduced CHI**2 = 6.214 for 17 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.0582 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.3757*10.0**( -4) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 0.633 Sigmas : 0.033 Shft/esd: 0.11 Y1 moved 0.00A sum(shift/e.s.d)**2 : 0.01 FE ( 2) Values : 0.571 0.000000 0.000000 0.000000 0.683 Sigmas : 0.010 0.073 Shft/esd: -0.04 0.02 FE2 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 3) Values : 0.429 0.000000 0.000000 0.000000 0.215 Sigmas : 0.010 0.073 Shft/esd: 0.04 0.02 AL3 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 4) Values : 0.710 0.375000 0.000000 0.250000 0.191 Sigmas : 0.009 0.095 Shft/esd: -0.06 0.05 AL4 moved 0.00A sum(shift/e.s.d)**2 : 0.01 FE ( 5) Values : 0.290 0.375000 0.000000 0.250000 0.191 Sigmas : 0.009 0.095 Shft/esd: 0.06 0.05 FE5 moved 0.00A sum(shift/e.s.d)**2 : 0.01 O ( 6) Values : 1.000 -0.029363 0.053958 0.150706 0.736 Sigmas : 0.000076 0.000083 0.000086 0.016 Shft/esd: -0.08 0.01 -0.01 0.18 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.04 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 0.07 Calculated unit cell formula weight: 5213.889, density: 4.794gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:38:33 2006 Page 8 Background coefficients for histogram no. 1: Param. : 1 2 3 4 5 6 Coeff. : 1.410942E+02 -2.173876E+01 1.235205E+01 1.064253E-01 2.562015E+00 -4.496117E+00 Sigmas : 6.643537E-01 1.285882E+00 1.118762E+00 1.063938E+00 8.799576E-01 8.648924E-01 Shift/esd: 1.72 -0.16 1.58 -0.21 1.20 -0.26 Param. : 7 8 Coeff. : 3.971716E+00 -3.005901E+00 Sigmas : 5.721251E-01 5.646060E-01 Shift/esd: 0.74 -0.22 Background coef. sum(shift/error)**2 : 7.61 CPU times for matrix build 0.12 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 19: 7.67 Time: 0.13 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:38:33 2006 Page 9 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 16516. 0.0664 0.0570 0.0650 0.0622 0.217 0.977 Powder totals 2678 16516. 0.0664 0.0570 0.0650 0.0622 0.217 No serial correlation in fit at 90% confidence for 1.892 < DWd < 2.108 Cycle 20 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.6516E+04 ( 1.8992E+02) Reduced CHI**2 = 6.207 for 17 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.0427 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.3759*10.0**( -4) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 0.633 Sigmas : 0.033 Shft/esd: 0.00 Y1 moved 0.00A sum(shift/e.s.d)**2 : 0.00 FE ( 2) Values : 0.571 0.000000 0.000000 0.000000 0.683 Sigmas : 0.010 0.073 Shft/esd: 0.00 0.00 FE2 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 3) Values : 0.429 0.000000 0.000000 0.000000 0.215 Sigmas : 0.010 0.073 Shft/esd: 0.00 0.00 AL3 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 4) Values : 0.710 0.375000 0.000000 0.250000 0.191 Sigmas : 0.009 0.095 Shft/esd: 0.00 0.00 AL4 moved 0.00A sum(shift/e.s.d)**2 : 0.00 FE ( 5) Values : 0.290 0.375000 0.000000 0.250000 0.191 Sigmas : 0.009 0.095 Shft/esd: 0.00 0.00 FE5 moved 0.00A sum(shift/e.s.d)**2 : 0.00 O ( 6) Values : 1.000 -0.029363 0.053958 0.150706 0.736 Sigmas : 0.000076 0.000083 0.000086 0.016 Shft/esd: 0.00 0.00 0.00 0.00 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.00 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 0.00 Calculated unit cell formula weight: 5213.891, density: 4.794gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:38:33 2006 Page 10 Background coefficients for histogram no. 1: Param. : 1 2 3 4 5 6 Coeff. : 1.411144E+02 -2.174458E+01 1.238791E+01 1.000134E-01 2.586743E+00 -4.501738E+00 Sigmas : 6.639813E-01 1.285154E+00 1.118147E+00 1.063346E+00 8.794697E-01 8.644069E-01 Shift/esd: 0.03 0.00 0.03 -0.01 0.03 -0.01 Param. : 7 8 Coeff. : 3.982734E+00 -3.008768E+00 Sigmas : 5.718027E-01 5.642862E-01 Shift/esd: 0.02 -0.01 Background coef. sum(shift/error)**2 : 0.00 CPU times for matrix build 0.12 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 20: 0.00 Time: 0.13 sec Summary table of shift/esd for all variables Name Cycle 1 Cycle 2 Cycle 3 LNCN 4 0.00 0.02 0.00 LNCN 8 0.06 0.05 0.00 LNCN 9 0.03 -0.04 0.00 LNCN 10 -0.08 -0.06 0.00 1 1UISO -0.13 0.11 0.00 1 6X 0.02 -0.08 0.00 1 6Y -0.01 0.01 0.00 1 6Z 0.07 -0.01 0.00 1 6UISO -0.23 0.18 0.00 1BK 1 20.61 1.72 0.03 1BK 2 -1.65 -0.16 0.00 1BK 3 0.93 1.58 0.03 1BK 4 0.03 -0.21 -0.01 1BK 5 0.17 1.20 0.03 1BK 6 -0.49 -0.26 -0.01 1BK 7 0.61 0.74 0.02 1BK 8 -0.50 -0.22 0.00 Fraction reversals 0.4118 0.0588 Number of shift/esds over ranges: 0< 10% 8 7 17 10< 20% 2 3 0 20< 40% 1 3 0 40< 80% 3 1 0 80< 160% 1 2 0 160< 320% 1 1 0 320< 640% 0 0 0 > 640% 1 0 0 Convergence was achieved ---------------------------------------------- Archiving GARNET2COPY.EXP as GARNET2COPY.O14 ---------------------------------------------- 1ttrium Iron Garnet tutorial Version Apr 3 15:40:54 2006 Page 1 |---------------------------------------------------------| | Program POWPREF Version MacOSX | | Prepares powder histograms for least-squares refinement | | Distributed on Tue Sep 13 14:13:19 2005 | |---------------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The last history record is : HSTRY 31 EXPGUI 1.77 1.46 (5 changes) -- 04/03/06 15:40:53 Data for bank 1 read from file garnet.raw The powder pattern has 2678 channels with 1 bins per channel Histogram weight factor is 1.00000 No fixed background points for this powder pattern The 2 excluded regions are (in deg): Exclude from: to: from: to: from: to: from: to: 0.0000 0.0000 159.0000 1000.0000 Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg The minimum possible weighted residual for this histogram is 0.0267 Histogram no. 1 on file GARNET2COPY.P01 updated with new excluded regions, background and incident spectrum data. CPU time = 0.01 to update histogram Lattice parameters for phase 1 are: a,b,c = 12.178123 12.178123 12.178123 angles = 90.000 90.000 90.000 volume = 1806.097 Profile function 1 for phase no. 1 has the coefficients p1-p 6: 0.354031E+03 -0.760404E+03 0.651592E+03 0.000000E+00 0.000000E+00 0.000000E+00 cutoff on the wings at 0.010 of maximum Minimum d-spacing used to generate reflections 0.9668 for phase 1 Minimum d-spacing used to generate reflections 0.9963 for phase 1 Minimum d-spacing for matching reflections 0.9706 Estimated number of reflections to be generated is 304 Number of reflections generated for phase 1 is 92 Total number of reflections generated for all phases is 92 CPU time = 0.02 sec. to generate reflections. CPU time = 0.01 sec. to locate reflection limits. CPU time = 0.00 sec. to match reflection ranges to powder pattern The maximum number of reflections contributing to any profile point is 5 CPU time = 0.01 sec. to update file 1ttrium Iron Garnet tutorial Version Apr 3 15:41:02 2006 Page 1 |----------------------------------------------------| | Program GENLES Version MacOSX | | General crystal structure refinement program | | Magnetic structure refinement added by M. Yethiraj | | Revised and corrected by Larson and Von Dreele | | Distributed on Tue Sep 13 14:13:15 2005 | |----------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The experiment file is: GARNET2COPY.EXP The last history record is : HSTRY 32 POWPREF MacOSX Apr 3 15:40:54 2006 Print summary shift/esd data after last cycle Maximum number of cycles is 3 Marquardt factor for matrix inversion = 1.00 Convergence for Sum(shift/esd)**2 less than 0.01 I/SigI cut-off is 1.00 Structure factors will be extracted from histogram 1 using extraction method codes 0 0 0 0 0 0 0 0 0 The atomic and magnetic scattering factors for 4 types of atoms are: Atom type b-len a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c g Y 0.775 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 Mag. ff : 0.5915 67.6080 1.5123 17.9000 -1.1130 14.1360 0.0000 0.0000 0.0080 Mag. ff : 14.4084 44.6580 5.1045 14.9040 -0.0535 3.3190 0.0000 0.0000 0.0028 2.000 FE 0.954 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114 Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000 AL 0.345 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa Y f' 0.006 -0.106 -0.386 -2.951 -0.406 0.000 0.000 0.000 0.000 0.000 f" 4.002 3.009 2.025 3.542 2.411 0.000 0.000 0.000 0.000 0.000 FE f' -1.339 -2.095 -1.179 0.301 0.244 0.000 0.000 0.000 0.000 0.000 f" 0.764 0.566 3.204 0.845 0.545 0.000 0.000 0.000 0.000 0.000 AL f' 0.318 0.269 0.204 0.056 0.032 0.000 0.000 0.000 0.000 0.000 f" 0.522 0.381 0.246 0.052 0.031 0.000 0.000 0.000 0.000 0.000 O f' 0.090 0.069 0.047 0.008 0.003 0.000 0.000 0.000 0.000 0.000 f" 0.073 0.052 0.032 0.006 0.004 0.000 0.000 0.000 0.000 0.000 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:41:02 2006 Page 2 Space group I a 3 d The lattice is centric I-centered cubic Laue symmetry m3m Multiplicity of a general site is 96 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X Y 1/2-Z ( 5) 1/2-Z 1/2+X Y ( 6) Y 1/2-Z 1/2+X ( 7) -Z 1/2+X 1/2-Y ( 8) 1/2-Y -Z 1/2+X ( 9) 1/2+Y 1/2-Z -X (10) -X 1/2+Y 1/2-Z (11) 1/2-Z -X 1/2+Y (12) 1/2+X 1/2-Y -Z (13) 1/4+Y 1/4+X 1/4+Z (14) 1/4+Z 1/4+Y 1/4+X (15) 1/4+X 1/4+Z 1/4+Y (16) 3/4+Y 1/4+X 1/4-Z (17) 1/4-Z 3/4+Y 1/4+X (18) 1/4+X 1/4-Z 3/4+Y (19) 3/4-Z 3/4+Y 1/4-X (20) 1/4-X 3/4-Z 3/4+Y (21) 3/4+X 1/4-Z 3/4-Y (22) 3/4-Y 3/4+X 1/4-Z (23) 1/4-Z 3/4-Y 3/4+X (24) 3/4+Y 1/4-X 3/4-Z The atom positions read in are: (all variable numbers (pn) are in hexadecimal) Type seq. At. name mult symm frac pn X pn Y pn Z pn u11 pn u22 pn u33 pn u12 pn u13 pn u23 pn Y 1 Y1 24222(100) 1.0000 0 0.1250 0 0.0000 0 0.2500 0 0.6 1 FE 2 FE2 16 -3(111) 0.5713 2 0.0000 0 0.0000 0 0.0000 0 0.7 3 AL 3 AL3 16 -3(111) 0.4287 4 0.0000 0 0.0000 0 0.0000 0 0.2 5 AL 4 AL4 24 -4(100) 0.7097 6 0.3750 0 0.0000 0 0.2500 0 0.2 7 FE 5 FE5 24 -4(100) 0.2903 8 0.3750 0 0.0000 0 0.2500 0 0.2 9 O 6 O6 96 1 1.0000 0-0.0294 A 0.0540 B 0.1507 C 0.7 D Constraints read are LNCN 1 1 2X 1.0000 1 3X 1.0000 Parameter missing - 1 2X Parameter missing - 1 3X LNCN 2 1 2Y 1.0000 1 3Y 1.0000 Parameter missing - 1 2Y Parameter missing - 1 3Y LNCN 3 1 2Z 1.0000 1 3Z 1.0000 Parameter missing - 1 2Z Parameter missing - 1 3Z LNCN 4 1 2UISO 1.0000 1 3UISO 1.0000 LNCN 5 1 4X 1.0000 1 5X 1.0000 Parameter missing - 1 4X Parameter missing - 1 5X LNCN 6 1 4Y 1.0000 1 5Y 1.0000 Parameter missing - 1 4Y Parameter missing - 1 5Y LNCN 7 1 4Z 1.0000 1 5Z 1.0000 Parameter missing - 1 4Z Parameter missing - 1 5Z LNCN 8 1 4UISO 1.0000 1 5UISO 1.0000 LNCN 9 1 2FRAC 1.0000 1 3FRAC -1.0000 LNCN 10 1 4FRAC 1.0000 1 5FRAC -1.0000 Lattice parameters for phase 1 are: a b c alpha beta gamma 12.178123 12.178123 12.178123 90.0000 90.0000 90.0000 Phase/element fractions for phase no. 1 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:41:02 2006 Page 3 Hist Elm: PNC 1 1 nc Fraction: 1.0000 0 Dmp/Cnst: 0 0.000 0 Histogram scale factors: Hist/Typ: 1 PNC pn Scale : 3004.3 0 Dmp/Cnst: 0 0.000 0 Absorption coefficients for powder data: Hist/Typ: 1 PNC 0 pn Absc 1. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Absc 2. : 0.0000 0 Dmp/Cnst: 0 0.000 0 Diffractometer constants for powder data: No. Type Lam 1 pn Zero pn Cnstr cn Damp 1 PNC 1.9090000 0 -4.885 0 0.000 0 0 Extinction coefficients for phase no. 1: Hist/Typ: 1 PNC pn Extinct.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Radiation damage coefficients for phase no. 1: Hist/Typ: 1 PNC pn Rad.dam.: 0.0000 0 Dmp/Cnst: 0 0.000 0 Preferred orientation coeffs. for phase no. 1 histogram no. 1: Axis : 1 pn Dir./typ: 0.0 0.0 1.0 0 PO ratio: 1.0000 0 Dmp/Cnst: 0 0.000 0 PO frac.: 1.0000 0 Dmp/Cnst: 0 0.000 0 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:41:02 2006 Page 4 Profile coeff. for function type 1, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0: Coeff. : U pn V pn W pn asym pn F1 pn F2 pn Value : 3.540E+02 E-7.604E+02 F 6.516E+02 10 0.000E+00 11 0.000E+00 0 0.000E+00 0 Constr. : 1.000 1 1.000 2 1.000 3 1.000 4 0.000 0 0.000 0 Diffuse scattering coefficients for powder data: No diffuse scattering coefficients for histogram 1 Background coefficients for powder data: Histogram no.: 1 Damping factor: 0 Use all points: Y Shifted Chebyshev function of first kind Param. : 1 pn 2 pn 3 pn 4 pn 5 pn 6 pn Coeff. : 0.14111E+03 0-0.21745E+02 0 0.12388E+02 0 0.10001E+00 0 0.25867E+01 0-0.45017E+01 0 Param. : 7 pn 8 pn Coeff. : 0.39827E+01 0-0.30088E+01 0 The constraint matrix has 17 terms 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:41:02 2006 Page 5 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 16516. 0.0664 0.0570 0.0650 0.0622 0.217 0.977 Powder totals 2678 16516. 0.0664 0.0570 0.0650 0.0622 0.217 No serial correlation in fit at 90% confidence for 1.889 < DWd < 2.111 Cycle 21 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.6516E+04 ( 1.8972E+02) Reduced CHI**2 = 6.197 for 13 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.0424 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.5090*10.0**( -4) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 0.646 Sigmas : 0.032 Shft/esd: 0.41 Y1 moved 0.00A sum(shift/e.s.d)**2 : 0.17 FE ( 2) Values : 0.581 0.000000 0.000000 0.000000 0.756 Sigmas : 0.010 0.073 Shft/esd: 0.95 1.00 FE2 moved 0.00A sum(shift/e.s.d)**2 : 1.89 AL ( 3) Values : 0.419 0.000000 0.000000 0.000000 0.288 Sigmas : 0.010 0.073 Shft/esd: -0.95 1.00 AL3 moved 0.00A sum(shift/e.s.d)**2 : 1.89 AL ( 4) Values : 0.700 0.375000 0.000000 0.250000 0.287 Sigmas : 0.009 0.095 Shft/esd: -1.08 1.01 AL4 moved 0.00A sum(shift/e.s.d)**2 : 2.19 FE ( 5) Values : 0.300 0.375000 0.000000 0.250000 0.287 Sigmas : 0.009 0.095 Shft/esd: 1.08 1.01 FE5 moved 0.00A sum(shift/e.s.d)**2 : 2.19 O ( 6) Values : 1.000 -0.029394 0.053923 0.150698 0.744 Sigmas : 0.000075 0.000082 0.000085 0.016 Shft/esd: -0.41 -0.42 -0.09 0.51 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.62 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 8.96 Calculated unit cell formula weight: 5224.956, density: 4.804gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:41:02 2006 Page 6 Profile coefficients for histogram no. 1 and for phase no. 1: Coeff. : U V W asym F1 F2 Value : 3.271E+02 -7.275E+02 6.490E+02 5.394E+00 0.000E+00 0.000E+00 Sigmas : 5.872E+00 1.381E+01 7.753E+00 3.041E-01 Shift/esd: -4.58 2.38 -0.33 17.74 Profile coef. sum(shift/error)**2 : 341.41 CPU times for matrix build 0.12 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 21: 346.28 Time: 0.12 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:41:02 2006 Page 7 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 14201. 0.0616 0.0533 0.0590 0.0563 0.239 0.978 Powder totals 2678 14201. 0.0616 0.0533 0.0590 0.0563 0.239 No serial correlation in fit at 90% confidence for 1.889 < DWd < 2.111 Cycle 22 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.4201E+04 ( 1.5801E+02) Reduced CHI**2 = 5.329 for 13 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.0582 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.5319*10.0**( -4) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 0.643 Sigmas : 0.030 Shft/esd: -0.12 Y1 moved 0.00A sum(shift/e.s.d)**2 : 0.01 FE ( 2) Values : 0.586 0.000000 0.000000 0.000000 0.803 Sigmas : 0.010 0.067 Shft/esd: 0.55 0.70 FE2 moved 0.00A sum(shift/e.s.d)**2 : 0.80 AL ( 3) Values : 0.414 0.000000 0.000000 0.000000 0.335 Sigmas : 0.010 0.067 Shft/esd: -0.55 0.70 AL3 moved 0.00A sum(shift/e.s.d)**2 : 0.80 AL ( 4) Values : 0.694 0.375000 0.000000 0.250000 0.353 Sigmas : 0.008 0.088 Shft/esd: -0.73 0.74 AL4 moved 0.00A sum(shift/e.s.d)**2 : 1.08 FE ( 5) Values : 0.306 0.375000 0.000000 0.250000 0.353 Sigmas : 0.008 0.088 Shft/esd: 0.73 0.74 FE5 moved 0.00A sum(shift/e.s.d)**2 : 1.08 O ( 6) Values : 1.000 -0.029432 0.053897 0.150682 0.746 Sigmas : 0.000069 0.000076 0.000078 0.014 Shft/esd: -0.55 -0.35 -0.21 0.13 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.48 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 4.25 Calculated unit cell formula weight: 5231.535, density: 4.810gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:41:02 2006 Page 8 Profile coefficients for histogram no. 1 and for phase no. 1: Coeff. : U V W asym F1 F2 Value : 3.266E+02 -7.225E+02 6.440E+02 5.293E+00 0.000E+00 0.000E+00 Sigmas : 5.189E+00 1.243E+01 7.106E+00 2.827E-01 Shift/esd: -0.10 0.40 -0.71 -0.36 Profile coef. sum(shift/error)**2 : 0.81 CPU times for matrix build 0.12 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 22: 3.18 Time: 0.12 sec 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:41:02 2006 Page 9 Restraint data statistics: No restraints used Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PNC 1 2678 14182. 0.0615 0.0533 0.0590 0.0564 0.239 0.978 Powder totals 2678 14182. 0.0615 0.0533 0.0590 0.0564 0.239 No serial correlation in fit at 90% confidence for 1.889 < DWd < 2.111 Cycle 23 There were 2678 observations. Total before-cycle CHI**2 (offset/sig) = 1.4182E+04 ( 1.5776E+02) Reduced CHI**2 = 5.322 for 13 variables Reflection data statistics Histogram 1 Type PNC Nobs= 91 R(F**2) = 0.0587 Marquardt factor for this cycle = 1.00 The value of the determinant is 0.5408*10.0**( -4) Atom parameters for phase no. 1 frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23 Y ( 1) Values : 1.000 0.125000 0.000000 0.250000 0.643 Sigmas : 0.029 Shft/esd: 0.01 Y1 moved 0.00A sum(shift/e.s.d)**2 : 0.00 FE ( 2) Values : 0.586 0.000000 0.000000 0.000000 0.801 Sigmas : 0.010 0.067 Shft/esd: -0.04 -0.04 FE2 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 3) Values : 0.414 0.000000 0.000000 0.000000 0.333 Sigmas : 0.010 0.067 Shft/esd: 0.04 -0.04 AL3 moved 0.00A sum(shift/e.s.d)**2 : 0.00 AL ( 4) Values : 0.695 0.375000 0.000000 0.250000 0.350 Sigmas : 0.008 0.088 Shft/esd: 0.03 -0.03 AL4 moved 0.00A sum(shift/e.s.d)**2 : 0.00 FE ( 5) Values : 0.305 0.375000 0.000000 0.250000 0.350 Sigmas : 0.008 0.088 Shft/esd: -0.03 -0.03 FE5 moved 0.00A sum(shift/e.s.d)**2 : 0.00 O ( 6) Values : 1.000 -0.029431 0.053898 0.150681 0.746 Sigmas : 0.000069 0.000076 0.000078 0.014 Shft/esd: 0.01 0.01 -0.01 -0.01 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.00 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 0.01 Calculated unit cell formula weight: 5231.232, density: 4.810gm/cm**3 1ttrium Iron Garnet tutorial GENLES Version MacOSX Apr 3 15:41:03 2006 Page 10 Profile coefficients for histogram no. 1 and for phase no. 1: Coeff. : U V W asym F1 F2 Value : 3.267E+02 -7.227E+02 6.441E+02 5.336E+00 0.000E+00 0.000E+00 Sigmas : 5.205E+00 1.243E+01 7.088E+00 2.821E-01 Shift/esd: 0.01 -0.01 0.01 0.15 Profile coef. sum(shift/error)**2 : 0.02 CPU times for matrix build 0.12 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle 23: 0.03 Time: 0.12 sec Summary table of shift/esd for all variables Name Cycle 1 Cycle 2 Cycle 3 LNCN 4 1.00 0.70 -0.04 LNCN 8 1.01 0.74 -0.03 LNCN 9 0.95 0.55 -0.04 LNCN 10 -1.08 -0.73 0.03 1 1UISO 0.41 -0.12 0.01 1 6X -0.41 -0.55 0.01 1 6Y -0.42 -0.34 0.01 1 6Z -0.09 -0.21 -0.01 1 6UISO 0.51 0.13 -0.01 1 1PF 1 -4.58 -0.10 0.01 1 1PF 2 2.38 0.40 -0.01 1 1PF 3 -0.33 -0.71 0.01 1 1PF 4 17.74 -0.36 0.15 Fraction reversals 0.1538 0.9231 Number of shift/esds over ranges: 0< 10% 1 0 12 10< 20% 0 3 1 20< 40% 1 3 0 40< 80% 4 7 0 80< 160% 4 0 0 160< 320% 1 0 0 320< 640% 1 0 0 > 640% 1 0 0 1ttrium Iron Garnet tutorial Version Apr 4 23:31:50 2006 Page 1 |---------------------------------------------------------| | Program POWPREF Version MacOSX | | Prepares powder histograms for least-squares refinement | | Distributed on Tue Sep 13 14:13:19 2005 | |---------------------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The last history record is : HSTRY 33 GENLES MacOSX Apr 3 15:41:02 2006 Sdsq= 0.142E+05 S/E= 0.295E-01 Data for bank 1 read from file garnet.raw The powder pattern has 2678 channels with 1 bins per channel Histogram weight factor is 1.00000 No fixed background points for this powder pattern The 2 excluded regions are (in deg): Exclude from: to: from: to: from: to: from: to: 0.0000 0.0000 159.0000 1000.0000 Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg The minimum possible weighted residual for this histogram is 0.0267 Histogram no. 1 on file GARNET2COPY.P01 updated with new excluded regions, background and incident spectrum data. CPU time = 0.01 to update histogram Lattice parameters for phase 1 are: a,b,c = 12.178123 12.178123 12.178123 angles = 90.000 90.000 90.000 volume = 1806.097 Profile function 1 for phase no. 1 has the coefficients p1-p 6: 0.326682E+03 -0.722669E+03 0.644064E+03 0.533642E+01 0.000000E+00 0.000000E+00 cutoff on the wings at 0.010 of maximum Minimum d-spacing used to generate reflections 0.9668 for phase 1 Minimum d-spacing used to generate reflections 0.9964 for phase 1 Minimum d-spacing for matching reflections 0.9706 Estimated number of reflections to be generated is 304 Number of reflections generated for phase 1 is 92 Total number of reflections generated for all phases is 92 CPU time = 0.04 sec. to generate reflections. CPU time = 0.01 sec. to locate reflection limits. CPU time = 0.00 sec. to match reflection ranges to powder pattern The maximum number of reflections contributing to any profile point is 5 CPU time = 0.01 sec. to update file 1ttrium Iron Garnet tutorial Version Apr 4 23:37:41 2006 Page 1 |--------------------------------------------| | Program BIJCALC Version MacOSX | | Program for analysis of thermal ellipsoids | | Distributed on Tue Sep 13 14:13:08 2005 | |--------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The last history record is : HSTRY 34 POWPREF MacOSX Apr 4 23:31:50 2006 GENLES was run on on Apr 3 15:41:03 2006 Total cycles run 23 14182. The phase name is : Yt Fe Garnet Space group I a 3 d The lattice is centric I-centered cubic Laue symmetry m3m Multiplicity of a general site is 96 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X Y 1/2-Z ( 5) 1/2-Z 1/2+X Y ( 6) Y 1/2-Z 1/2+X ( 7) -Z 1/2+X 1/2-Y ( 8) 1/2-Y -Z 1/2+X ( 9) 1/2+Y 1/2-Z -X (10) -X 1/2+Y 1/2-Z (11) 1/2-Z -X 1/2+Y (12) 1/2+X 1/2-Y -Z (13) 1/4+Y 1/4+X 1/4+Z (14) 1/4+Z 1/4+Y 1/4+X (15) 1/4+X 1/4+Z 1/4+Y (16) 3/4+Y 1/4+X 1/4-Z (17) 1/4-Z 3/4+Y 1/4+X (18) 1/4+X 1/4-Z 3/4+Y (19) 3/4-Z 3/4+Y 1/4-X (20) 1/4-X 3/4-Z 3/4+Y (21) 3/4+X 1/4-Z 3/4-Y (22) 3/4-Y 3/4+X 1/4-Z (23) 1/4-Z 3/4-Y 3/4+X (24) 3/4+Y 1/4-X 3/4-Z The cell constants are 12.17812 12.17812 12.17812 0.0000000 0.0000000 0.0000000