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balabalamu

新虫 (小有名气)

应助: 0 (幼儿园)
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帖子: 77
在线: 24.6小时
虫号: 3413543
注册: 2014-09-13
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] fullprof 精修粉末晶体结构时 R 太大在30多修不下来求指教已有1人参与

fullprof 精修CuGa2O4粉末晶体结构时 R 太大在30多修不下来而且有几个角度的峰强修不上去求指教刚刚学很多东西也都不怎么都  不知道占位择优取向温度因子对称性等要不要修。给出现在的PCR
COMM X-ray diffraction determination of the cation distribution and oxygen
! Current global Chi2 (Bragg contrib.) =    64.43
! Files => DAT-file: CuGaO-2.dat.dat,  PCR-file: CuGaO4-2
!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 0 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 1 0 4 0 0 3  10 0 0 0 0 0 0
!
! Lambda1  Lambda2 Ratio Bkpos Wdt Cthm    muR AsyLim Rpolarz  2nd-muR -> Patt# 1
1.540560 1.544390  0.50000 40.000  8.0000  0.9100  0.0000 0.00 0.0000  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    15.1090 0.017002 84.9790 0.000 0.000
!
!
   1 !Number of refined parameters
!
!  Zero Code SyCos Code SySin Code  Lambda    Code MORE ->Patt# 1
-0.01553 0.0  0.00000 0.0  0.00000 0.0 0.000000 0.00 0
! Background coefficients/codes  for Pattern#  1  (Polynomial of 6th degree)
   302.360    0.070    -8.782    0.480    3.603    -2.309
      0.00       0.00       0.00       0.00       0.00       0.00
!-------------------------------------------------------------------------------
!  Data for PHASE number: 1  ==> Current R_Bragg for Pattern#  1: 35.50
!-------------------------------------------------------------------------------
X-ray diffraction determination of the cation distribution and oxygen
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth    ATZ Nvk Npr More
5 0 0 0.0 0.0 1.0 0 0 0 0 0    2148.438 0 5 0
!
!
F d -3 m                <--Space group symbol
!Atom Typ    X       Y       Z    Biso    Occ    In Fin N_t Spc /Codes
Ga1 Ga    0.00000  0.00000  0.00000  0.00000 0.06975 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
Cu1 Cu    0.00000  0.00000  0.00000  0.00000 0.01358 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
Ga2 Ga    0.62500  0.62500  0.62500  0.00000 0.02425 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
Cu2 Cu    0.62500  0.62500  0.62500  0.00000 0.01742 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
O1    O    0.38450  0.38450  0.38450  0.00000 0.16667 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
0.34114E-04 0.34285 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
0.001098  -0.007372 0.007019 0.017334 0.000000 0.000000 0.000000 0
   0.000    11.000    0.000    0.000    0.000    0.000    0.000
!    a       b       c       alpha    beta    gamma    #Cell Info
8.295613 8.295613 8.295613  90.000000  90.000000  90.000000
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 to plot
   15.109    84.979    1

(E8`}`ZIGP6N1BLJIK}]2SC.png@jackdeng@lich666

[ Last edited by linhua0402313 on 2016-9-4 at 21:25 ]

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