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Re: [sdpd] hi,how is the refinement mode set to be manual in Fullprof?
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<p>Hiï¼?Dear Dr Adllï¼?<br>
Thank you very much! I'm working with a *.pcr. I'm sure that the pcr files are located in the correct directory. Because I put all files in the same folder. I wonder there may be other wrong parameters, and the following is my pcr file. Help me find something wrong please.<br>
 <br>
COMM Crystal structure of barium bromofluoride<br>
! Current global Chi2 (Bragg contrib.) =Â Â Â Â Â 11.39Â Â Â <br>
! Files => DAT-file: 2294, PCR-file: 2294<br>
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut<br>
  0  5  1 -3  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0<br>
!<br>
!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana<br>
  0  0  1  0  1  0  4  0  0  3  0  0  0  0  0  0  0<br>
!<br>
! lambda1 Lambda2   Ratio   Bkpos   Wdt   Cthm    muR  AsyLim  Rpolarz ->Patt# 1<br>
 1.540560 1.544390 0.5000  20.000 8.0000 0.7998 0.0000  85.00   0.0000<br>
!<br>
!NCY Eps R_at R_an R_pr R_gl    Thmin      Step      Thmax   PSD   Sent0<br>
100Â 0.10Â 1.00Â 1.00Â 1.00Â 1.00Â Â Â Â Â 5.0000Â Â 0.020000Â Â Â 84.9800Â Â 0.000Â Â 0.000<br>
!<br>
!<br>
      1   !Number of refined parameters<br>
!<br>
! Zero   Code   SyCos   Code  SySin   Code Lambda    Code MORE ->Patt# 1<br>
 -0.00533  20.0 0.00000   0.0 0.00000   0.0 0.000000   0.00  0<br>
!  Background coefficients/codes for Pattern# 1<br>
 279.96    -38.100    -103.59     61.703    -9.8006     0.0000   <br>
      0.000      0.000      0.000      0.000      0.000      0.000<br>
 0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   <br>
      0.000      0.000      0.000      0.000      0.000      0.000<br>
!----------------------------------------------------------<br>
! Data for PHASE number:  1 ==> Current R_Bragg for Pattern# 1:   17.44<br>
!----------------------------------------------------------<br>
Crystal structure of barium bromofluoride                                                                                                                          <br>
!<br>
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth      ATZ   Nvk Npr More<br>
  3  0  0 0.0 0.0 1.0  0  0  0  0  0       472.485  0  5  0<br>
!<br>
P 4/n m m               <--Space group symbol<br>
!Atom  Typ      X       Y       Z    Biso      Occ    In Fin N_t Spc /Codes<br>
!   beta11  beta22  beta33  beta12  beta13  beta23 /Codes<br>
Ba1   Ba     0.25000 0.25000 0.19223 0.00000  0.12500  0  0  2   0                                                                                 <br>
                 0.00    0.00    0.00    0.00     0.00<br>
     0.00848 0.00848 0.00152 0.00000 0.00000  0.00000<br>
        0.00    0.00    0.00    0.00    0.00     0.00<br>
F1Â Â Â Â FÂ Â Â Â Â Â 0.75000Â 0.25000Â 0.00000Â 0.00000Â Â 0.12500Â Â 0Â Â 0Â Â 2Â Â Â 0Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â <br>
                 0.00    0.00    0.00    0.00     0.00<br>
     0.01631 0.01631 0.00160 0.00000 0.00000  0.00000<br>
        0.00    0.00    0.00    0.00    0.00     0.00<br>
Br1   Br     0.25000 0.25000 0.65248 0.00000  0.12500  0  0  2   0                                                                                 <br>
                 0.00    0.00    0.00    0.00     0.00<br>
     0.01413 0.01413 0.00198 0.00000 0.00000  0.00000<br>
        0.00    0.00    0.00    0.00    0.00     0.00<br>
!-------> Profile Parameters for Pattern #Â 1<br>
! Scale       Shape1     Bov     Str1     Str2     Str3  Strain-Model<br>
 0.64371E-03  0.39532  0.00000  0.00000  0.00000  0.00000      0<br>
   10.00000    0.000    0.000    0.000    0.000    0.000<br>
!      U        V         W          X         Y       GauSiz  LorSiz Size-Model<br>
  0.018952 -0.012428  0.007549  0.009339  0.000000  0.000000  0.000000   0<br>
     0.000     0.000     0.000     0.000     0.000     0.000     0.000<br>
!    a         b        c       alpha     beta      gamma     #Cell Info<br>
  4.510239  4.510239  7.442709 90.000000 90.000000 90.000000                                                                                  <br>
   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000<br>
! Pref1   Pref2     Asy1    Asy2    Asy3    Asy4 <br>
 0.00000 0.00000 0.06368 0.04105 0.00000 0.00000<br>
    0.00    0.00    0.00    0.00    0.00    0.00<br>
! 2Th1/TOF1   2Th2/TOF2 Pattern # 1<br>
      5.000     84.980      1<br>
<br>
Good luck.<br>
<br>
From: Karim Adil <<a href="mailto:karim.adil%40univ-lemans.fr";>karim.adil...@univ-lemans.fr</a>><br>
To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a><br>
Sent: Thursday, July 21, 2011 5:22 PM<br>
Subject: Re: [sdpd] hi,how is the refinement mode set to be manual in Fullprof?<br>
<br>
 <br>
Hi,<br>
<br>
1st : are you working with a *.pcr and *.new files ? If so, be careful <br>
to save the *.new file into the *.pcr one.<br>
2nd : Are you sure you edit the pcr files located in the correct directory ?<br>
<br>
Good luck<br>
<br>
karim ADIL<br>
<br>
daxuliu <<a href="mailto:daxuliu%40yahoo.com";>daxuliu...@yahoo.com</a>> a écrit :<br>
<br>
> Dear all,<br>
> If the parameter AUT is set to 1, the refinement mode is auto. <br>
> However, I'm going to refine manually, and I set AUT to 0,and the <br>
> AUT become 1 after I run this program, and I wonder what's wrong <br>
> with my set. Thank you very much! Good luck.<br>
> Sincerely Daxu<br>
><br>
><br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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