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daxu

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[交流] 【求助】请教fullprof有关精修的问题

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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much to learn

1楼2010-03-04 20:59:00

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dongyang5028

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daxu(金币+1): 2010-03-18 17:32

服了,为什么用这个软件精修啊?

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2楼2010-03-04 22:42:25

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xujun16

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★
eeqeeq0002(金币+1):谢谢参与 2010-03-11 09:30
daxu(金币+4): 2010-03-18 17:32

=>  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！

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3楼2010-03-05 22:17:34

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daxu

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唉，我再看看，谢谢

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much to learn

4楼2010-03-06 15:46:54

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