哪位知道如何修改FullProf里的B_aniso参数 最近在拿Y2O3的数据做FullProf精修练习,在进一步精修时遇到了点问题 我是拿cif文件,用EdPCR制作的PCR文件,在想对原子的B参数进行精修时,发现PCR里默认了是精修B_aniso,想改回B_iso未成功 哪位大拿对这块儿比较熟悉,可否指点一二 返回小木虫查看更多
附上我的PCR,如下: COMM O3 Y2 ! Current global Chi2 (Bragg contrib.) = 3.099 ! Files => DAT-file: y2o3.dat, PCR-file: y2o3 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 1 0 1 0 0 1 0 0 0 0 0 0 0 0 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 ! ! 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 60.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 50 0.10 1.00 1.00 1.00 1.00 3.1200 0.020004 150.0000 0.000 0.000 ! ! Excluded regions (LowT HighT) for Pattern# 1 3.00 16.00 ! ! 21 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.01036 191.0 -0.03105 0.0 0.01727 0.0 0.000000 0.00 0 ! Background coefficients/codes for Pattern# 1 (Polynomial of 6th degree) 573.826 -59.087 170.669 -206.667 94.837 -14.602 21.00 31.00 41.00 121.00 111.00 211.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 0.00 !------------------------------------------------------------------------------- O3 Y2 ! !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 3559.508 0 5 0 ! ! I a -3 <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes ! beta11 beta22 beta33 beta12 beta13 beta23 /Codes Y1 Y 0.25000 0.25000 0.25000 0.00000 0.16631 0 0 2 0 0.00 0.00 0.00 0.00 0.00 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 Y2 Y 0.96752 0.00000 0.25000 0.00000 0.48962 0 0 2 0 101.00 0.00 0.00 0.00 0.00 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 O1 O 0.39111 0.15276 0.38064 0.00000 1.00000 0 0 2 0 81.00 91.00 71.00 0.00 0.00 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.10451E-03 0.53296 0.27485 0.00000 0.00000 0.00000 0 11.00000 61.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.008231 -0.010234 0.008973 0.002911 0.000000 0.002729 0.000000 0 141.000 151.000 161.000 181.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 10.603090 10.603090 10.603090 90.000000 90.000000 90.000000 51.00000 51.00000 51.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 0.00000 0.00000 -0.29848 0.02811 0.86314 0.00000 0.00 0.00 171.00 131.00 201.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot 16.000 150.000 1,
大神,能教一下怎么精修吗
Fulllprof程序里就可以改呀 你点一下那个aniso 有几个选项的
一般来说温度因子是和坐标一起精修的 有好多版本的精修顺序
附上我的PCR,如下:
COMM O3 Y2
! Current global Chi2 (Bragg contrib.) = 3.099
! Files => DAT-file: y2o3.dat, PCR-file: y2o3
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
0 5 1 0 1 0 0 1 0 0 0 0 0 0 0 0 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
!
! 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 60.00 0.0000 0.0000
!
!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0
50 0.10 1.00 1.00 1.00 1.00 3.1200 0.020004 150.0000 0.000 0.000
!
! Excluded regions (LowT HighT) for Pattern# 1
3.00 16.00
!
!
21 !Number of refined parameters
!
! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1
0.01036 191.0 -0.03105 0.0 0.01727 0.0 0.000000 0.00 0
! Background coefficients/codes for Pattern# 1 (Polynomial of 6th degree)
573.826 -59.087 170.669 -206.667 94.837 -14.602
21.00 31.00 41.00 121.00 111.00 211.00
!-------------------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 0.00
!-------------------------------------------------------------------------------
O3 Y2
!
!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 3559.508 0 5 0
!
!
I a -3 <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
! beta11 beta22 beta33 beta12 beta13 beta23 /Codes
Y1 Y 0.25000 0.25000 0.25000 0.00000 0.16631 0 0 2 0
0.00 0.00 0.00 0.00 0.00
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
Y2 Y 0.96752 0.00000 0.25000 0.00000 0.48962 0 0 2 0
101.00 0.00 0.00 0.00 0.00
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
O1 O 0.39111 0.15276 0.38064 0.00000 1.00000 0 0 2 0
81.00 91.00 71.00 0.00 0.00
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
!-------> Profile Parameters for Pattern # 1
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
0.10451E-03 0.53296 0.27485 0.00000 0.00000 0.00000 0
11.00000 61.000 0.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz Size-Model
0.008231 -0.010234 0.008973 0.002911 0.000000 0.002729 0.000000 0
141.000 151.000 161.000 181.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
10.603090 10.603090 10.603090 90.000000 90.000000 90.000000
51.00000 51.00000 51.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
0.00000 0.00000 -0.29848 0.02811 0.86314 0.00000
0.00 0.00 171.00 131.00 201.00 0.00
! 2Th1/TOF1 2Th2/TOF2 Pattern to plot
16.000 150.000 1,
大神,能教一下怎么精修吗
Fulllprof程序里就可以改呀 你点一下那个aniso 有几个选项的
一般来说温度因子是和坐标一起精修的 有好多版本的精修顺序
坐标精修没那么严格,不过B factor最好还是谨慎修,毕竟对角度敏感
另外我请教的是如何将各向异性的B factor精修改为各向同性的B factor精修,而不是精修顺序的问题