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daxu铁杆木虫 (正式写手)
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【求助】请教fullprof有关精修的问题
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最近正在学习fullprof精修，说明书也看了不少，可还是碰到一些问题： 下面是我初始的pcr文件： COMM Some computations on Svanbergite ! Current global Chi2 (Bragg contrib.) = 936.2 ! Files => DAT-file: WU1A-1, PCR-file: icsd !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 2 0 4 0 0 3 0 0 0 0 0 0 0 ! ! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz ->Patt# 1 1.540560 1.544390 0.5000 40.000 8.0000 0.9100 0.0000 0.00 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 20 0.10 1.00 1.00 1.00 1.00 14.0000 0.020000 120.0000 0.000 0.000 ! ! 0 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.00000 0.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 ! Background coefficients/codes for Pattern# 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000 0.000 0.000 0.000 0.000 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 78.66 !------------------------------------------------------------------------------- Some computations on Svanbergite, Woodhouseite and Alunite ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 7 0 0 0.0 0.0 1.0 0 0 0 0 0 341.675 0 5 0 ! R 3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Sr1 Sr 0.00000 0.00000 0.00000 0.00000 0.08333 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Al1 Al 0.50000 0.00000 0.00000 0.00000 0.25000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 S1 S 0.30000 0.30000 0.30000 0.00000 0.08333 0 0 0 0 0.00 0.00 0.00 0.00 0.00 P1 P 0.30000 0.30000 0.30000 0.00000 0.08333 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O1 O 0.39000 0.39000 0.39000 0.00000 0.16667 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O2 O 0.15000 0.15000 0.51000 0.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O3 O 0.27000 0.27000 -0.18000 0.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.10000E-02 0.00000 0.00000 0.00000 0.00000 0.00000 0 0.00000 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.004133 -0.007618 0.006255 0.018961 0.000000 0.000000 0.000000 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 6.889998 6.889998 6.889999 90.000000 90.000000 120.000000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern # 1 14.000 120.000 1 可是精修的结果不是太好，不知道从哪儿开始下手，谢谢高手指点 下面为精修的结果 ********************************************************** ** PROGRAM FullProf.2k (Version 4.70 - Oct2009-ILL 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: 04/03/2010 Time: 20:48:53.411 => PCR file code: icsd => DAT file code: WU1A-1.dat -> Relative contribution: 1.0000 => Title: Some computations on Svanbergite ==> 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)= 0.9100 => Absorption correction (AC), muR-eff = 0.0000 => Base of peaks: 2.0*HW* 8.00 ==> Angular range, step and number of points: 2Thmin: 14.000000 2Thmax: 120.000000 Step: 0.020000 No. of points: 5301 =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => Scor: 6.6411 ==> RESULTS OF REFINEMENT: => No. of fitted parameters: 0 ------------------------------------------------------------------------------ => Phase No. 1 Some computations on Svanbergite, WoodhoR 3 m ------------------------------------------------------------------------------ => No. of reflections for pattern#: 1: 124/2 ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult Sr1 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.000( 0) 0.083( 0) 3 Al1 0.50000( 0) 0.00000( 0) 0.00000( 0) 0.000( 0) 0.250( 0) 9 S1 0.30000( 0) 0.30000( 0) 0.30000( 0) 0.000( 0) 0.083( 0) 18 P1 0.30000( 0) 0.30000( 0) 0.30000( 0) 0.000( 0) 0.083( 0) 18 O1 0.39000( 0) 0.39000( 0) 0.39000( 0) 0.000( 0) 0.167( 0) 18 O2 0.15000( 0) 0.15000( 0) 0.51000( 0) 0.000( 0) 0.500( 0) 18 O3 0.27000( 0) 0.27000( 0) -0.18000( 0) 0.000( 0) 0.500( 0) 18 ==> PROFILE PARAMETERS FOR PATTERN# 1 => Cell parameters : 6.89000 0.00000 6.89000 0.00000 6.89000 0.00000 90.00000 0.00000 90.00000 0.00000 120.00000 0.00000 => overall scale factor : 0.001000000 0.000000000 => Eta(p-v) or m(p-vii) : 0.00000 0.00000 => Overall tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.00413 0.00000 -0.00762 0.00000 0.00625 0.00000 => Preferred orientation: 0.00000 0.00000 0.00000 0.00000 => Asymmetry parameters : 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 => X and y parameters : 0.01896 0.00000 0.00000 0.00000 => Strain parameters : 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 => Size parameters (G,L): 0.00000 0.00000 0.00000 0.00000 ==> GLOBAL PARAMETERS FOR PATTERN# 1 => Zero-point: 0.0000 0.0000 => Background Polynomial Parameters ==> 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 => 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: 1 => MaxCycle: 20 => N-P+C: 5301 => R-factors (not corrected for background) for Pattern: 1 => Rp: 97.5 Rwp: 106. Rexp: 5.23 Chi2: 414. L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 => Rp: 97.5 Rwp: 106. Rexp: 5.23 Chi2: 414. => Deviance: 0.743E+07 Dev* : 0.000 => DW-Stat.: 0.0528 DW-exp: 1.9148 => N-sigma of the GoF: ******** ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 => N-P+C: 2346 => R-factors (not corrected for background) for Pattern: 1 => Rp: 95.2 Rwp: 112. Rexp: 4.77 Chi2: 550. L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 => Rp: 95.2 Rwp: 112. Rexp: 4.77 Chi2: 550. => Deviance: 0.743E+07 Dev* : NaN => DW-Stat.: 0.0898 DW-exp: 1.8716 => N-sigma of the GoF: 18795.725 => Global user-weigthed Chi2 (Bragg contrib.): 936. ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- => Phase: 1 => Bragg R-factor: 78.7 Vol: 283.262( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 53.2 ATZ: 341.675 Brindley: 1.0000 CPU Time: 0.500 seconds 0.008 minutes => Run finished at: Date: 04/03/2010 Time: 20:48:53.941 |
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dongyang5028
金虫 (正式写手)
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2楼2010-03-04 22:42:25
★
eeqeeq0002(金币+1):谢谢参与 2010-03-11 09:30
daxu(金币+4): 2010-03-18 17:32
eeqeeq0002(金币+1):谢谢参与 2010-03-11 09:30
daxu(金币+4): 2010-03-18 17:32
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=> R-factors (not corrected for background) for Pattern: 1 => Rp: 97.5 Rwp: 106. Rexp: 5.23 Chi2: 414. L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 => Rp: 97.5 Rwp: 106. Rexp: 5.23 Chi2: 414. R值很大，有两个原因：一，你的初始设置有问题，好好看例子！ 二，模型有问题！ |
3楼2010-03-05 22:17:34
daxu
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4楼2010-03-06 15:46:54
