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[sdpd] Re: FullProf help with magnetic phase
Hello Again,
With the kind assistance of Daniel Többens (Hahn-Meitner-Institut)
I was able to solve my problem. Evidently, I wasn't using the JBT=5
properly. Daniel sent me an example using JBT=-1 for the magnetic
phase. One point that was a bit confusing for me was that it is
necessary to specify the P -1 space group for the magnetic phase in
order to get the proper moment, although the symmetry operator, site
definitions and occupancy correspond to the P 1 space group. Below
is my new PCR file, in case it might be of use to someone. Note
that using P 1 as I do below to specify the structural phase is a
bit pedantic (and tedious) but it automatically gives the proper
moment. If I defined it in the normal way with F m -3 m, I would
have to make some adjustment to the scale factor to get the correct
moment, due to the doubled magnetic cell parameters.
COMM NiO 500C, at
150K
! Current global Chi2 (Bragg contrib.) = 1.470
! Files => DAT-file: ni500003, PCR-file: ni500003zem
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor
Opt Aut
1 5 2 10 2 0 0 0 0 0 0 0 0 0 0 0
0 1 1
!
!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana
0 1 1 1 1 1 1 0 0 1 12 1 1 1 0 0 0
!
! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim
Rpolarz ->Patt# 1
1.540200 1.540200 1.0000 10.000 5.0000 0.0000 0.0000
40.00 0.0000
!
!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax
PSD Sent0
9 0.30 0.90 0.90 0.90 0.90 3.0000 0.0500 167.9500
0.000 0.000
!
!2Theta/TOF/E(Kev) Background for Pattern# 1
10.086 44.686 0.000
15.018 43.196 0.000
24.706 36.495 0.000
52.000 33.000 0.000
70.329 26.815 0.000
86.535 27.559 0.000
101.375 29.151 0.000
119.747 26.172 0.000
139.106 19.884 0.000
155.011 27.954 0.000
!
! Excluded regions (LowT HighT) for Pattern# 1
3.00 10.00
150.00 1000.00
!
!
4 !Number of refined parameters
!
! Zero Code Sycos Code Sysin Code Lambda Code
MORE ->Patt# 1
0.00290 11.00 0.00000 0.00 0.00000 0.00 0.000000 0.00 0
!---------------------------------------------------------------------
----------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern#
1: 0.00
!---------------------------------------------------------------------
----------
NiO
(nucl.)
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
64 0 0 0.0 0.0 1.0 0 0 0 0 0 298.80 0 5 1
!
!Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref
0 1 0 0 0 0 1.0000 0.0000 0.0000 0.0000 1 0
!
P 1 <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t
Spc /Codes
Ni1 NI 0.00000 0.00000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni2 NI 0.00000 0.25000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni3 NI 0.25000 0.25000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni4 NI 0.25000 0.00000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O1 O 0.00000 0.00000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O2 O 0.00000 0.25000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O3 O 0.25000 0.25000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O4 O 0.25000 0.00000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni1A NI 0.50000 0.00000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni2A NI 0.50000 0.25000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni3A NI 0.75000 0.25000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni4A NI 0.75000 0.00000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O1A O 0.50000 0.00000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O2A O 0.50000 0.25000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O3A O 0.75000 0.25000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O4A O 0.75000 0.00000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni1B NI 0.00000 0.50000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni2B NI 0.00000 0.75000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni3B NI 0.25000 0.75000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni4B NI 0.25000 0.50000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O1B O 0.00000 0.50000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O2B O 0.00000 0.75000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O3B O 0.25000 0.75000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O4B O 0.25000 0.50000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni1C NI 0.50000 0.50000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni2C NI 0.50000 0.75000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni3C NI 0.75000 0.75000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni4C NI 0.75000 0.50000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O1C O 0.50000 0.50000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O2C O 0.50000 0.75000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O3C O 0.75000 0.75000 0.25000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O4C O 0.75000 0.50000 0.00000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni1D NI 0.00000 0.00000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni2D NI 0.00000 0.25000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni3D NI 0.25000 0.25000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni4D NI 0.25000 0.00000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O1D O 0.00000 0.00000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O2D O 0.00000 0.25000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O3D O 0.25000 0.25000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O4D O 0.25000 0.00000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni1E NI 0.50000 0.00000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni2E NI 0.50000 0.25000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni3E NI 0.75000 0.25000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni4E NI 0.75000 0.00000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O1E O 0.50000 0.00000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O2E O 0.50000 0.25000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O3E O 0.75000 0.25000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O4E O 0.75000 0.00000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni1F NI 0.00000 0.50000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni2F NI 0.00000 0.75000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni3F NI 0.25000 0.75000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni4F NI 0.25000 0.50000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O1F O 0.00000 0.50000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O2F O 0.00000 0.75000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O3F O 0.25000 0.75000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O4F O 0.25000 0.50000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni1G NI 0.50000 0.50000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni2G NI 0.50000 0.75000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni3G NI 0.75000 0.75000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
Ni4G NI 0.75000 0.50000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O1G O 0.50000 0.50000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O2G O 0.50000 0.75000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O3G O 0.75000 0.75000 0.75000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
O4G O 0.75000 0.50000 0.50000 0.00000 1.00000 0 0
0 0
0.00 0.00 0.00 0.00 0.00
!-------> Profile Parameters for Pattern # 1
! Scale Shape1 Bov Str1 Str2 Str3
Strain-Model
0.89269E-02 0.38419 0.35366 0.00000 0.00000 0.00000 0
21.00000 0.000 41.000 0.000 0.000 0.000
! U V W X Y GauSiz
LorSiz Size-Model
0.267684 0.018975 0.274936 0.000000 0.000000 0.000000
0.000000 0
0.000 0.000 0.000 0.000 0.000
0.000 0.000
! a b c alpha beta gamma
8.345617 8.345617 8.345617 90.000000 90.000000 90.000000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
!---------------------------------------------------------------------
----------
! Data for PHASE number: 2 ==> Current R_Bragg for Pattern#
1: 0.00
!---------------------------------------------------------------------
----------
NiO
(magn.)
!
!Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
32 0 0 0.0 0.0 1.0 -1 -1 1 0 0 0.00 1 5 0
!
P -1 <--Space group symbol
!Nsym Cen Laue MagMat
1 1 1 1
!S11 S12 S13 T1 S21 S22 S23 T2 S31 S32 S33 T3
!M11 M12 M13 M21 M22 M23 M31 M32 M33 Ph
1 0 0 0.000000 0 1 0 0.000000 0 0 1
0.000000
1 0 0 0 1 0 0 0 1 0.000000
!Atom Typ Mag Vek X Y Z Biso Occ Rm
Rphi Rtheta
! Im Iphi Itheta beta11 beta22 beta33 MagPh
Ni1 MNI2 1 0 0.00000 0.00000 0.00000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni2 MNI2 1 0 0.00000 0.25000 0.25000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni3 MNI2 1 0 0.25000 0.25000 0.00000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni4 MNI2 1 0 0.25000 0.00000 0.25000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni1A MNI2 1 0 0.50000 0.00000 0.00000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni2A MNI2 1 0 0.50000 0.25000 0.25000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni3A MNI2 1 0 0.75000 0.25000 0.00000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni4A MNI2 1 0 0.75000 0.00000 0.25000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni1B MNI2 1 0 0.00000 0.50000 0.00000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni2B MNI2 1 0 0.00000 0.75000 0.25000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni3B MNI2 1 0 0.25000 0.75000 0.00000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni4B MNI2 1 0 0.25000 0.50000 0.25000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni1C MNI2 1 0 0.50000 0.50000 0.00000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni2C MNI2 1 0 0.50000 0.75000 0.25000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni3C MNI2 1 0 0.75000 0.75000 0.00000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni4C MNI2 1 0 0.75000 0.50000 0.25000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni1D MNI2 1 0 0.00000 0.00000 0.50000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni2D MNI2 1 0 0.00000 0.25000 0.75000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni3D MNI2 1 0 0.25000 0.25000 0.50000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni4D MNI2 1 0 0.25000 0.00000 0.75000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni1E MNI2 1 0 0.50000 0.00000 0.50000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni2E MNI2 1 0 0.50000 0.25000 0.75000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni3E MNI2 1 0 0.75000 0.25000 0.50000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni4E MNI2 1 0 0.75000 0.00000 0.75000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni1F MNI2 1 0 0.00000 0.50000 0.50000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni2F MNI2 1 0 0.00000 0.75000 0.75000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni3F MNI2 1 0 0.25000 0.75000 0.50000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni4F MNI2 1 0 0.25000 0.50000 0.75000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni1G MNI2 1 0 0.50000 0.50000 0.50000 0.00000 1.00000 2.176
35.264 144.736
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni2G MNI2 1 0 0.50000 0.75000 0.75000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni3G MNI2 1 0 0.75000 0.75000 0.50000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ni4G MNI2 1 0 0.75000 0.50000 0.75000 0.00000 1.00000 2.176
114.095 65.905
0.00 0.00 0.00 0.00 0.00 31.00
0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
!-------> Profile Parameters for Pattern # 1
! Scale Shape1 Bov Str1 Str2 Str3
Strain-Model
0.89269E-02 0.38419 0.35366 0.00000 0.00000 0.00000 0
21.00000 0.000 41.000 0.000 0.000 0.000
! U V W X Y GauSiz
LorSiz Size-Model
0.267684 0.018975 0.274936 0.000000 0.000000 0.000000
0.000000 0
0.000 0.000 0.000 0.000 0.000
0.000 0.000
! a b c alpha beta gamma
8.345617 8.345617 8.345617 90.000000 90.000000 90.000000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
! Propagation vectors:
1.0000000 1.0000000 1.0000000 Propagation Vector 1
0.000000 0.000000 0.000000
! Iscale Idif --> Pattern# 1
100 100
--- In sdpd...@yahoogroups.com, Richard Kodama <rkodama...@u...> wrote:
> Hello Folks,
> I've been having trouble fitting neutron powder diffraction
patterns of
> NiO, a relatively simple antiferromagnet, using FullProf.
Basically, the
> nuclear part of the fit is no problem, but I have trouble with the
magnetic
> part. I've tried a number of methods, but I'll describe what seems
to be
> the most straightforward one. I define a purely magnetic phase,
using
> JBT=5. I define no propagation vectors, and a doubled unit cell.
I
> specify P1 space group and no symmetry elements (the structural
space group
> is F m -3 m or R -3 m, depending on whether you consider a slight
trigonal
> distortion). I define positions of ALL magnetic ions in the
doubled cell
> (32 Ni2+ ions), with occupancy 1.0. For each ion, I specify a
phase of 0.0
> or 0.5, depending on which sublattice the moment is on. When I run
> FullProf, after convergence is reached, I get a warning dialog
saying
> "Sum(Iobs=0): have you really reflections?". Then the displayed
pattern
> doesn't seem to have any magnetic peaks.
> Can anyone help me out? Is there an example of a similar
approach to
> defining a magnetic phase that someone can point me to?
>
> Thanks,
> Richard
>
> ______________________________________
> Richard Kodama, Assistant Professor
> University of Illinois at Chicago
> Department of Physics, M/C 273
> 845 W. Taylor St.
> Chicago, IL 60607-7059
> voice: 312-996-5358, fax: 312-996-9016
> email: rkodama...@u...
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