| 查看: 870 | 回复: 2 | ||
[求助]
fullprof-单掺晶体的PCR文件建立求助已有1人参与
|
|
精修单掺的晶体，例如Y：SrF2,怎么根据SrF2的CIF文件建立PCR文件，我只知道精修纯净晶体的步骤，但是单掺之后怎么精修Y呢？下面是我的PCR文件，由于没有考虑Y原子，程序一运行就无响应了 COMM SrF2 ! Files => DAT-file: , PCR-file: C:\Users\chenbo\Desktop\Y：SrF2\3\SrF2 !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 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 0 0 0 0 0 0 0 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 0.000001 0.000001 0.50000 40.000 10.0000 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 15 0.10 1.00 1.00 1.00 1.00 20.0000 0.020000 115.0000 0.000 0.000 ! ! 1 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 -0.00372 0.0 -0.00012 0.0 -0.00004 0.0 0.000001 0.00 0 ! Background coefficients/codes for Pattern# 1 (Polynomial of 6th degree) 97.873 -18.151 33.061 -28.588 36.898 -8.806 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 !------------------------------------------------------------------------------- SrF2 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 2 0 0 0.0 0.0 1.0 0 0 0 0 0 0.000 0 5 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 0 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0 0 ! ! F m -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 0.53900 0.02083 0 0 0 0 0.00 0.00 0.00 0.00 0.00 F1 F 0.25000 0.25000 0.25000 0.73200 0.04167 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 0.52594E-02 0.00001 0.00000 0.00000 0.00000 0.00000 0 11.00000 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 5.800000 5.800000 5.800000 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 20.000 115.000 1 |
回复此楼
2楼2017-07-18 09:39:27
3楼2017-07-18 10:48:06