********************************************************** ** PROGRAM FullProf.2k (Version 1.6 - Jul2000-LLB JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data Date: 11/10/2000 Time: 11:58:58.200 => PCR file code: gaooh1-2 => DAT file code: gaooh1-2 -> Relative contribution: 1.0000 => Title: GaOOH ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 => Global Refinement of X-ray powder diffraction data => Global Refinement of X-ray powder diffraction data Bragg-Brentano or Debye-Scherrer geometry => The 5th default profile function was selected => Data supplied in free format for pattern: 1 => Wavelengths: 1.54056 1.54439 => Cos(Monochromator angle)= 0.0000 => Absorption correction (muR-eff): 0.0000 => Base of peaks: 2.0*HW* 30.00 ==> Angular range, step and number of points: 2Thmin: 5.0100 2Thmax: 150.0100 Step: 0.0200 No. of points: 7251 =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => Scor: 1.1201 ==> RESULTS OF REFINEMENT: => No. of fitted parameters: 26 ------------------------------------------------------------------------------ => Phase No. 1 GaOOH P B N M ------------------------------------------------------------------------------ => No. of reflections for pattern#: 1: 324/2 ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. GA 0.05127( 8) -0.14471( 4) 0.25000( 0) 0.602( 8) 0.040( 0) O1 0.70144( 44) 0.19527( 19) 0.25000( 0) 1.221( 46) 0.040( 0) O2 0.19413( 42) 0.05437( 20) 0.25000( 0) 1.286( 47) 0.040( 0) H 0.40350( 0) 0.08690( 0) 0.25000( 0) 2.000( 0) 0.040( 0) ==> PROFILE PARAMETERS FOR PATTERN# 1 => Cell parameters : 4.51603 0.00003 9.77898 0.00007 2.96598 0.00002 90.00000 0.00000 90.00000 0.00000 90.00000 0.00000 => overall scale factor : 1.000628950 0.002089833 => Eta(p-v) or m(p-vii) : 0.55752 0.00444 => Overall tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.01594 0.00045 0.00140 0.00052 0.00647 0.00014 => Preferred orientation: 1.00000 0.00000 0.00000 0.00000 => Asymmetry parameters : 0.00998 0.00509 0.00263 0.00077 0.00000 0.00000 0.00000 0.00000 => X and y parameters : 0.00000 0.00000 0.00000 0.00000 => Strain parameters : 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 => Size parameters : 0.00000 0.00000 0.00000 0.00000 ==> GLOBAL PARAMETERS FOR PATTERN# 1 => Zero-point: 0.0096 0.0007 => Background Polynomial Parameters ==> 174.198 0.430051 -123.635 1.78216 485.512 5.19811 719.388 10.2078 -868.470 12.1662 -1523.50 16.5820 => Cos( theta)-shift parameter : 0.0000 0.0000 => Sin(2theta)-shift parameter : 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 => Cycle: 8 => MaxCycle: 8 => N-P+C: 7224 => R-factors (not corrected for background) for Pattern: 1 => Rp: 3.75 Rwp: 5.05 Rexp: 5.06 Chi2: 0.995 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 => Rp: 9.93 Rwp: 9.76 Rexp: 9.79 Chi2: 0.995 => Deviance: 0.720E+04 Dev* : 0.9956 => DW-Stat.: 1.9959 DW-exp: 1.9343 => N-sigma of the GoF: -0.321 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 => N-P+C: 6616 => R-factors (not corrected for background) for Pattern: 1 => Rp: 3.76 Rwp: 5.08 Rexp: 5.10 Chi2: 0.995 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 => Rp: 8.99 Rwp: 9.35 Rexp: 9.37 Chi2: 0.995 => Deviance: 0.660E+04 Dev* : 0.9966 => DW-Stat.: 2.1784 DW-exp: 1.9317 => N-sigma of the GoF: -0.283 => Global user-weigthed Chi2 (Bragg contrib.):1.09 => Phase: 1 => Bragg R-factor: 1.24 Vol: 130.984( 0.002) Fract(%): 0.00( 0.00) => Rf-factor= 1.35 ATZ: 0.000 Brindley: 1.0000 CPU Time: 81.621 seconds 1.360 minutes => Run finished at: Date: 11/10/2000 Time: 12:00:19.820