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[求助]
Fullprof 精修TOF中子衍射数据时没有Ycal的问题已有1人参与
刚接触fullprof软件 ,现用粉末中子衍射数据(TOF)精修晶体结构,由cif文件生成pcr文件,现选择refine Zero,Background参数,发现运行结果只有Yobs和peak positions,没有Ycal和error数据 ,而且选择refine的两个参数没有任何变化,请问可能是哪里出问题了呢?
谢谢各位前辈了
要是有可能加q:1206608023 有偿请教
pcr文件:
COMM phase1
! Files => DAT-file: .dat, PCR-file: C:\Users\song\Desktop\fptest 2\521
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
-1 9 1 -3 2 0 0 0 0 0 0 0 0 0 0 1 0 1 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
!
! Bkpos Wdt Iabscor for Pattern# 1
5000.000 8.00 2
!NCY Eps R_at R_an R_pr R_gl TOF-min <Step> TOF-max
50 0.01 1.00 1.00 1.00 1.00 1.0000 0.0200 150.0000
!
! Excluded regions (LowT HighT) for Pattern# 1
0.00 35000.00
180000.00 200000.00
!
!
1 !Number of refined parameters
!
! Zero Code Dtt1 Code Dtt2 Code 2ThetaBank -> Patt# 1
-5.407 0.00 38000.000 0.00 0.000 0.00 172.000
! Background coefficients/codes for Pattern# 1 (Polynomial of 9th degree + terms 1/T, 1/T^2, and 1/T^3)
0.000 0.000 0.000 0.000 0.000 0.000
0.00 0.00 0.00 0.00 0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000
0.00 0.00 0.00 0.00 0.00 0.00
!-------------------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 0.00
!-------------------------------------------------------------------------------
nuclear stuucture
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
3 0 0 0.0 0.0 1.0 0 0 0 0 0 0.000 0 9 0
!
!
R -3 m <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Sn Sn 0.00000 0.00000 0.10519 0.01026 0.16667 0 0 0 0
0.00 0.00 0.00 0.00 0.00
Fe Fe 0.49545 0.50455 0.11231 0.03316 0.49990 0 0 0 0
0.00 0.00 0.00 0.00 0.00
Sn Sn 0.00000 0.00000 0.33356 0.09001 0.16667 0 0 0 0
0.00 0.00 0.00 0.00 0.00
!-------> Profile Parameters for Pattern # 1
! Scale Extinc Bov Str1 Str2 Str3 Strain-Model
0.10000E-02 0.0000 0.0000 0.0000 0.0000 0.0000 0
11.00000 0.00 0.00 0.00 0.00 0.00
! Sig-2 Sig-1 Sig-0 Xt Yt Z1 Z0 Size-Model
0.004 -0.008 0.006 0.019 0.000 0.000 0.000 0
0.00 0.00 0.00 0.00 0.00 0.00 0.00
! Gam-2 Gam-1 Gam-0 LStr LSiz
0.000 0.000 0.000 0.000 0.000
0.00 0.00 0.00 0.00 0.00
! a b c alpha beta gamma #Cell Info
5.323550 5.323550 19.771400 90.000000 90.000000 120.000000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 alph0 beta0 alph1 beta1
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.00 0.00 0.00 0.00 0.00 0.00
!Absorption correction parameters
0.00000 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2
! 2Th1/TOF1 2Th2/TOF2 Pattern to plot
0.000 0.000 1
20200604204011.png |
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