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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
Yes, sorry, I have forgotten that FullProf logic is ve...ery
convoluted.
Below is the correct version for Pearson VII.
===================================================================
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 Sen
6 0.30 0.80 0.80 0.80 0.80 25.0000 0.0250 143.00 0.0 0.0
!
!
21 !Number of refined parameters
!
! Zero Code Sycos Code Sysin Code Lambda Code MOR
0.0000 0.00 0.0254 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 1.2131 141.00 0.1471 151.00
! Background coefficients/codes
27.207 -20.312 7.2130 -0.69408 0.00000 0.00000
21.000 31.000 41.000 51.000 0.000 .000
!-------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg: 3.10
!-------------------------------------------------------------------
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 6 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 0.46441 0.02000 0 0 0
0.00 0.00 0.00 81.00 0.00
O O 0.25000 0.25000 0.25000 0.95872 0.04000 0 0 0
0.00 0.00 0.00 121.00 0.00
! Scale Shape1 Bov Str1 Str2 Str3 Strain-M
0.10172E-02 1.1169 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 Size
0.00758 -0.00851 0.00794 0.06371 0.00000 0.00 0.00 0
101.00 91.00 111.00 181.00 0.00 0.00 0.00
! a b c alpha beta gamma
5.411988 5.411988 5.411988 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 0.11458 0.06920 0.00000 0.00000
0.00 0.00 131.00 161.00 0.00 0.00
!Additional U,V,W parameters for Lambda2
0.00775 -0.00696 0.00718 <-- 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
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