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Re: [sdpd] Re: Fullprof2k Problem
Hello Leonid,
I think that the Npr=5 is taken into account and not the Npr=6 from the
begining of the pcr file.
From the Fullprof manual:
NPRO = Integer indicating the peak shape for the present phase
(see line 2). If NPRO=0, the default value NPROF is taken.
Patrick Weisbecker
>Ok, the last attempt...
>
>
>COMM CeO2 CSIRO Test 25-143
>
>! Files => DAT-file: CEO2, PCR-file: 2
>!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor
> 0 6 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0
>!
>!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 Syo Prf Ins Rpa Sym Hkl Fou Sho Ana
> 0 0 1 0 1 0 0 0 1 1 0 1 1 1 2 0 0
>!
>! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim
> 1.540560 1.544440 -0.5000 25.0000 15.0000 0.9100 0.0000 50.0 0.
>!
>!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD
> 6 0.30 0.80 0.80 0.80 0.80 25.0000 0.0250 143.0000 0. 0.
>!
>!
> 21 !Number of refined parameters
>!
>! Zero Code Sycos Code Sysin Code Lambda Code MOR
> 0.0000 0.00 0.0248 11.00 0.0000 0.00 0.000000 0.00 1
>!
>! Microabsorption coefficients
>! P0 Cod_P0 Cp Cod_Cp Tau Cod_Tau
> 0.0000 0.00 1.0758 141.00 0.1418 151.00
>! Background coefficients/codes
> 23.952 -16.986 6.0443 -0.57370 0.00000 0.00000
>
> 21.000 31.000 41.000 51.000 0.000 0.0
>!--------------------------------------------------------------------
>! Data for PHASE number: 1 ==> Current R_Bragg: 2.91
>!--------------------------------------------------------------------
> CeO2
>!
>!Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
> 2 0 0 1.0 1.0 1.0 0 0 0 0 0 0.00 0 5 0
>!
>F m 3 m <--Space group symbol
>!Atom Typ X Y Z Biso Occ In Fin N_t
>Ce CE 0.00000 0.00000 0.00000 0.42859 0.02000 0 0 0
> 0.00 0.00 0.00 81.00 0.00
>O O 0.25000 0.25000 0.25000 0.91349 0.04000 0 0 0
> 0.00 0.00 0.00 121.00 0.00
>! Scale Shape1 Bov Str1 Str2 Str3 Strain-M
> 0.98835E-03 0.4245 0.0000 0.0000 0.0000 0.0000 0
> 61.00000 171.00 0.00 0.00 0.00 0.00
>! U V W X Y GauSiz LorSiz
> 0.00783 -0.00845 0.00954 0.00269 0.00000 0.00000 0.000 0
> 101.00 91.00 111.00 181.00 0.00 0.00 0.00
>! a b c alpha beta gamma
> 5.411980 5.411980 5.411980 90.000000 90.000000 90.000000
> 71.00000 71.00000 71.00000 0.00000 0.00000 0.00000
>! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
> 0.00000 0.00000 0.14114 0.08073 0.00000 0.00000
> 0.00 0.00 131.00 161.00 0.00 0.00
>!Additional U,V,W parameters for Lambda2
> 0.00863 -0.00793 0.00933 <-- U2,V2,W2 for lambda(2)
> 191.00000 201.00000 211.00000
>! Hard limits for selected parameters:
> 14 0.0010 2.0000
> 15 0.0010 2.0000
>
>
>
>
[Non-text portions of this message have been removed]
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