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Re: [sdpd] hi,how is the refinement mode set to be manual in Fullprof?
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<p>Hi karim, thank you very much<br>
I just showed an example for all by my post pcr file. I know the refinement will run if the code is set to 11.000....n1.00, however the mode should be auto.<br>
Happy every day<br>
Daxu <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 9:21 PM<br>
Subject: Re: [sdpd] hi,how is the refinement mode set to be manual in Fullprof?<br>
<br>
 <br>
try to introduce 11.000 instead of 10.000 if you want to refine the <br>
scale factor<br>
<br>
karim<br>
<br>
Daxu Liu <<a href="mailto:daxuliu%40yahoo.com";>daxuliu...@yahoo.com</a>> a écrit :<br>
<br>
> Hi?Dear Dr Adll?<br>
> Thank you very much! I'm working with a *.pcr. I'm sure that the pcr <br>
> files are located in the correct directory. Because I put all files <br>
> in the same folder. I wonder there may be other wrong parameters, <br>
> and the following is my pcr file. Help me find something wrong please.<br>
> Â <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>
> Â Â 0Â Â 5Â Â 1Â -3Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0<br>
> !<br>
> !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana<br>
> Â Â 0Â Â 0Â Â 1Â Â 0Â Â 1Â Â 0Â Â 4Â Â 0Â Â 0Â Â 3Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0<br>
> !<br>
> ! lambda1 Lambda2   Ratio   Bkpos   Wdt   Cthm    muR  <br>
> AsyLim  Rpolarz ->Patt# 1<br>
> Â 1.540560 1.544390Â 0.5000Â Â 20.000Â 8.0000Â 0.7998Â 0.0000Â Â 85.00Â Â Â 0.0000<br>
> !<br>
> !NCY Eps R_at R_an R_pr R_gl    Thmin      Step      <br>
> 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 <br>
> 84.9800Â Â 0.000Â Â 0.000<br>
> !<br>
> !<br>
> Â Â Â Â Â Â 1Â Â Â !Number of refined parameters<br>
> !<br>
> ! Zero   Code   SyCos   Code  SySin   Code Lambda    Code <br>
> MORE ->Patt# 1<br>
> Â -0.00533Â Â 20.0Â 0.00000Â Â Â 0.0Â 0.00000Â Â Â 0.0 0.000000Â Â Â 0.00Â Â 0<br>
> !  Background coefficients/codes for Pattern# 1<br>
> Â 279.96Â Â Â Â -38.100Â Â Â Â -103.59Â Â Â Â Â 61.703Â Â Â Â -9.8006Â Â Â Â Â 0.0000Â Â Â <br>
> Â Â Â Â Â Â 0.000Â Â Â Â Â Â 0.000Â Â Â Â Â Â 0.000Â Â Â Â Â Â 0.000Â Â Â Â Â Â 0.000Â Â Â Â Â Â 0.000<br>
> Â 0.0000Â Â Â Â Â 0.0000Â Â Â Â Â 0.0000Â Â Â Â Â 0.0000Â Â Â Â Â 0.0000Â Â Â Â Â 0.0000Â Â Â <br>
> Â Â Â Â Â Â 0.000Â Â Â Â Â Â 0.000Â Â Â Â Â Â 0.000Â Â Â Â Â Â 0.000Â Â Â Â Â Â 0.000Â Â Â Â Â Â 0.000<br>
> !----------------------------------------------------------<br>
> ! Data for PHASE number:  1 ==> Current R_Bragg for Pattern# 1:   17.44<br>
> !----------------------------------------------------------<br>
> Crystal structure of barium <br>
> bromofluoride                                                                                                                          <br>
> !<br>
> !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth      ATZ   Nvk Npr More<br>
> Â Â 3Â Â 0Â Â 0 0.0 0.0 1.0Â Â 0Â Â 0Â Â 0Â Â 0Â Â 0Â Â Â Â Â Â Â 472.485Â Â 0Â Â 5Â Â 0<br>
> !<br>
> P 4/n m m               <--Space group symbol<br>
> !Atom  Typ      X       Y       Z    Biso      Occ    In Fin <br>
> 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  <br>
> 0Â Â 2Â Â Â <br>
> 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>
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â Â 0.00<br>
> Â Â Â Â Â 0.00848Â 0.00848Â 0.00152Â 0.00000Â 0.00000Â Â 0.00000<br>
> Â Â Â Â Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â Â 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 <br>
> 0Â Â 2Â Â Â <br>
> 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>
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â Â 0.00<br>
> Â Â Â Â Â 0.01631Â 0.01631Â 0.00160Â 0.00000Â 0.00000Â Â 0.00000<br>
> Â Â Â Â Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â Â 0.00<br>
> Br1   Br     0.25000 0.25000 0.65248 0.00000  0.12500  0  <br>
> 0Â Â 2Â Â Â <br>
> 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>
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â Â 0.00<br>
> Â Â Â Â Â 0.01413Â 0.01413Â 0.00198Â 0.00000Â 0.00000Â Â 0.00000<br>
> Â Â Â Â Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â Â 0.00<br>
> !-------> Profile Parameters for Pattern #Â 1<br>
> ! Scale       Shape1     Bov     Str1     Str2     Str3  Strain-Model<br>
> Â 0.64371E-03Â Â 0.39532Â Â 0.00000Â Â 0.00000Â Â 0.00000Â Â 0.00000Â Â Â Â Â Â 0<br>
> Â Â Â 10.00000Â Â Â Â 0.000Â Â Â Â 0.000Â Â Â Â 0.000Â Â Â Â 0.000Â Â Â Â 0.000<br>
> !      U        V         W          X         Y       <br>
> GauSiz  LorSiz Size-Model<br>
> Â Â 0.018952Â -0.012428Â Â 0.007549Â Â 0.009339Â Â 0.000000Â Â 0.000000Â Â <br>
> 0.000000Â Â Â 0<br>
> Â Â Â Â Â 0.000Â Â Â Â Â 0.000Â Â Â Â Â 0.000Â Â Â Â Â 0.000Â Â Â Â Â 0.000Â Â Â Â Â 0.000Â Â Â Â Â 0.000<br>
> !    a         b        c       alpha     beta      gamma     <br>
> #Cell Info<br>
> Â Â 4.510239Â Â 4.510239Â Â 7.442709Â 90.000000Â 90.000000Â <br>
> 90.000000Â 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 Â <br>
> Â Â Â 0.00000Â Â Â 0.00000Â Â Â 0.00000Â Â Â 0.00000Â Â Â 0.00000Â Â Â 0.00000<br>
> ! Pref1   Pref2     Asy1    Asy2    Asy3    Asy4 <br>
> Â 0.00000Â 0.00000Â 0.06368Â 0.04105Â 0.00000Â 0.00000<br>
> Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00Â Â Â Â 0.00<br>
> ! 2Th1/TOF1   2Th2/TOF2 Pattern # 1<br>
> Â Â Â Â Â Â 5.000Â Â Â Â Â 84.980Â Â Â Â Â Â 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 <br>
> in Fullprof?<br>
><br>
><br>
> Â <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>
><br>
><br>
><br>
> [Non-text portions of this message have been removed]<br>
><br>
><br>
<br>
-- <br>
Karim ADIL<br>
Maître de conférences. IUT Le Mans<br>
Laboratoire des Oxydes et Fluorures<br>
AV. O. Messiaen, 72085 Le Mans cedex 5<br>
tel : 02.43.83.33.52<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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