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JANA&FullProf

 将来がどうなるかは分かりませんが、もし、大変優れているRIETAN-FPのサポートが中止されて手に入らなくなりましたら、下記の解析ソフトを用いてください。そのためにこのページは準備されました。
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■ JANA
・ 安定性が高い。
・ アルゴリズムがFullprofに似ているため、Fullprofの初期値として使用できる。
http://jana.fzu.cz/
http://www.crystallography.fr/mathcryst/pdf/uberlandia/Dusek_Powder_examples.pdf 
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□ Install
Youtube: https://www.youtube.com/watch?v=BZuRIw1tpxQ
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■ Fullprof (フランス語圏{ベルギー}の方に聞いたらこちらを使われていた)
□ GUI: WinPLOTR
・ パラメータが発散しやすい。発散すると解析を最初からやり直すことになることが多い
・ Dicvol用のファイルが作成可能
・ 未知構造解析が可能
・ Superflipも可能
・ 磁気構造解析が可能
http://nc-imr.imr.tohoku.ac.jp/HERMES/index.html から http://nc-imr.imr.tohoku.ac.jp/HERMES/Analysis/FullProf.html の記事を参照すると良い。
※ ランデのg因子はフィッティングで求めている。
※ JANAのパラメーターをFullprofに入れると安定して動作させやすい。
※ 磁気構造モデルを探査するときには SARAhを用いると便利であったりする。
※ MEMの手順: Fullprof -> Alchemy -> Dysnomia
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□ Install
Youtube: https://www.youtube.com/watch?v=UjvXQlSsneI 
Linux, Youtube: https://www.youtube.com/watch?v=oONc5P-URoM
□ Usage
Youtube: https://www.youtube.com/watch?v=pzhDO0vGtds
Youtube: https://www.youtube.com/watch?v=_kX7-UMXrnw
Youtube: https://www.youtube.com/watch?v=ar97GvJjckU
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■ CeO2 example

□ Usage
Step1: WinPLOTR, Youtube: https://www.youtube.com/watch?v=NapxbrPARhA
Step2: JANA, Youtube: https://www.youtube.com/watch?v=7z4ZOBOaFoI
   (https://www.youtube.com/watch?v=ZPHfthrE9_A)
Step3: FullProf, Youtube: https://www.youtube.com/watch?v=XltSSM4RwsI

CeO2 data
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Fm-3m
!     a          b         c        alpha      beta       gamma      #Cell Info
   5.410495   5.410495   5.410495  90.000000  90.000000  90.000000
Formula: Ce 1 O 2
Formula units 4 = Z number
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□ WinPLOTR
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pcr_dat
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hrpd.dat
hrpd.pcr
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1. FullProf suite ToolBar
2. Run WinPlotr
  File
  Open patter file
  INSTRM=12: GSAS data
  hrpd.dat

  File
  Save data as...
  Save data as XYY data
  OK
  hrpd.xyy
 
  Points Selection
  Automatic background
  Background threshould: 0.001
  (Please, change data less than 100)
    OK
  Automatic background
    SaVe background points
    CeO2
3. rename hrpd.xyy to CeO2.dat
Then, Jana
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□ JANA

refinement:
Sig1, Gam1, lattce constant, Sig1, Gam1, Sig2, Gam2
a0, b0, a1, b1

Sig1+Gam1, Sig1+Gam1+Sig2, ....

Then, FullProf

allmost prameter is positive.

* clash case
Recover parameter

* rise/decay parameter refinement case
Edit refinement commands
Basic
Dumping factor
change "Dumping factor" to 0.5small value
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□ FullProf (from JANA)

* unique value to the apparatus
Zero, Dtt1, Dtt2, 2Theta

* Most unique value to the apparatus
Alph0, Beta0, Alph1, Beta1

* From JANA (maybe, Sig0:0, Gam0:0)
Sig2, Sig1, Gam1, Gam2, (Alpha0, Beta0, Alpha1, Beta1)
*******************
CeO2.dat (CeO2) was converted from hrpd.dat by WinPLOTR
commcell 5.4198 5.4198 5.4198 90 90 90
Sig1: 84.01547
Gam1: 7.272364
Sig2: 32.55857
Gam2: 0
-----
alpha0: 0.005456
beta0 : 0.026417
alpha1: 0.079602
beta1 : 0.003046
*******************

* FullProf
1 - 4 lines are comment

* Setting frequently used
Peak Shape: T.O.F.p-Vogit * B-t-B expornential
Mackground Mode: 6-coeffcients polynominal function, 12-... or Linear...

* occupancy
CeO2 case
Ce: 4 in the unit cell
O : 8 in the unit cell
Number of symmetry operation: 192 for Fm-3m
Ce occ: 4/192 = 0.02083
O  occ: 8/192 = 0.04167

Initial:
Abs1: 0.4
refinement: Sig1, Sig1+Gam1, Cell, Sig1, Gam1, Sig2, Gam2
a0, b0, a1, b1

allmost prameter is positive.

Recover parameter

* rise/decay parameter refinement case
Edit refinement commands
Basic
Dumping factor
change small value
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FullProf | GSAS
Dtt1 | DIFC
Dtt2 | DIFA
Zero | Zero
2ThetaBank | Angle of the bank
[*]  http://sites.chem.colostate.edu/neilsonlab/GSAStoFullProf.pdf
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■ References

(Japanese)
[1] http://nc-imr.imr.tohoku.ac.jp/HERMES/Analysis/FullProf.html
[2] http://nc-imr.imr.tohoku.ac.jp/HERMES/Analysis/FullProf_Howto.html
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[1] https://www.youtube.com/watch?v=3eA84qq0pvg
[2] https://www.youtube.com/watch?v=u-pNnGIkkFk
[3] https://www.ill.eu/fileadmin/users_files/documents/news_and_events/workshops_events/2015/FPSchool-2015/Introduction_to_FullProf_Suite_JRC.pdf
[4] http://sites.chem.colostate.edu/neilsonlab/GSAStoFullProf.pdf
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■ Input file (*.prc), see FullProf_Manual.pdf (P.67)
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Job -1: Neutron case (T.O.F., nuclear and magnetic)
Npr 9: T.O.F. Convolution pseudo-Voigt with back-to-back exponential functions.
Nph 1: Number of phases
Nba 0: Refine background with a polynomial function
Nex 2: Number of excluded regions.
Nsc 0: Number of user defined scattering factors
Nor 0: Preferred orientation function No 1
Dum 1: If equal to 1 and some of the phases are treated with Profile Matching modes, the criterion of convergence when shifts are lower than a fraction of standard deviations is not applied.
Igw 0: Standard least squares refinement
Ilo 0: Standard Debye-Scherrer geometry, or Bragg-Brentano if the illuminated area does not exceed the sample surface.
Ias 1: All reflections are ordered at each cycle.
Res 0: Resolution function of the instrument is not given
Ste 0: Number of data points reduction factor in powder data. If Ste>1 the number of data points is reduced by a factor of Ste.
Nre 0: Number of parameters to be constrained within given limits.
Cry 0: Single crystal job and refinement algorythm type
Uni 1: Scattering variable unit, T.O.F. in micro-seconds
Cor 0: Intensity correction, No correction is applied
Opt 0: The general procedures are used.
Aut 1: Automatic mode for the refinement codes numbering. The program treats the codewords as usual.
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Ipr 0: Profile integrated intensities output or generation of .sub files. No action
Ppl 0: Various types of calculated output -I. No action
Ioc 1: Various types of calculated output -II. List of observed and calculated integrated intensities in CODFIL.out
Mat 0: Correlation matrix output. No action
Pcr 1: Update of the .pcr after refinement. CODFIL.pcr is re-written with updated parameters
Ls1 0: Various types of calculated output -III. No action
Ls2 4: Various types of calculated output –IV. In some versions of FullProf a plot of the diffraction pattern is displayed on the screen at each cycle of refinement.
Ls3 0: Various types of calculated output –V. No action
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NCY: Number of cycles of refinement.
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