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Re: [sdpd] hi,how is the refinement mode set to be manual in Fullprof?
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<p>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>
> <br>
> COMM Crystal structure of barium bromofluoride<br>
> ! Current global Chi2 (Bragg contrib.) = 11.39 <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 <br>
> 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 <br>
> Thmax PSD Sent0<br>
> 100 0.10 1.00 1.00 1.00 1.00 5.0000 0.020000 <br>
> 84.9800 0.000 0.000<br>
> !<br>
> !<br>
> 1 !Number of refined parameters<br>
> !<br>
> ! Zero Code SyCos Code SySin Code Lambda Code <br>
> 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 <br>
> 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 <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>
> 0 2 <br>
> 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>
> F1 F 0.75000 0.25000 0.00000 0.00000 0.12500 0 <br>
> 0 2 <br>
> 0 <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 <br>
> 0 2 <br>
> 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 # 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 <br>
> GauSiz LorSiz Size-Model<br>
> 0.018952 -0.012428 0.007549 0.009339 0.000000 0.000000 <br>
> 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 <br>
> #Cell Info<br>
> 4.510239 4.510239 7.442709 90.000000 90.000000 <br>
> 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 <br>
> in Fullprof?<br>
><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>
><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>
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