>I guess the easiest (for me as a GSAS user) would be load it into
>GSAS, but how?
>Alternative suggestions welcome.
>Or if somebody could just send me a CuKalfa pattern of jennite, that
>would do the trick also.
Can't find jennite in the ICSD but it is possible to do what is
required in Koalariet (and in theory any Rietveld program that can make
use of an HKL and intensity list for Quantitative Analysis
purposes). Email over your Cell/spacegroup and HKL/intensity file
and it should be a 5 minute job (possible X hour job if you have
not used Koalariet before?)
----
For the archive, following is the style of format needed
by Koalariet (retrieved from a 4 year old CD-ROM backup).
(it requires a dummy DAT file to refine on - be careful that
if the intensities in the HKL list already include LP and other
factors affecting intensity - you need to REM these out
of the Koalariet input input file).
Lachlan.
PS: Are there any other software alternatives for doing this?
PPS: HKL/Intensity file followed by Koalariet INP file.
Last column is the intensity.
====================================================
====================================================
>Begin_hklList
1 1 1 8 2.93784 30.40117 1572.33100
0 0 2 6 2.54424 35.24706 282.30254
0 2 2 12 1.79905 50.70286 810.45194
1 1 3 24 1.53424 60.27447 522.89741
2 2 2 8 1.46892 63.25546 87.87945
0 0 4 6 1.27212 74.53293 82.58250
1 3 3 24 1.16738 82.57734 165.77594
0 2 4 24 1.13782 85.21853 108.53037
2 2 4 24 1.03868 95.73763 136.22942
>End_hklList
====================================================
====================================================
include "c:\koalarie\std.inp"
' global_do_errors
global_iters 9
global_r_wp 74.265
global_r_exp 6.327
global_r_p_dash 68.473
xdd c:\lachlan\calc\doobry.dat c:\lachlan\calc\doobry.cal
' xdd_finish_th2 70
'--------------------------------------------------------------
' Instrument bit for Philips PW1050 & X'Pert systems Cu LFF Tube
CUKA5
xdd_diffractometer_radius 173
xdd_divergence_fixed_angle 1.0
' xdd_linear_absorption_coefficient 60.0
xdd_receiving_slit_width 0.02
xdd_length_of_tube_filament 11.0
xdd_sample_length 15.0
xdd_receiving_slit_length 11.0
xdd_primary_soller_angle 5.1
xdd_secondary_soller_angle 5.1
' LP_FACTOR(!th2_mono, 17)
' --------------------------------
ZERO_ERROR(!ze1, 0.00000)
' SD(1sd, 0.00000)
' Sample displacement
ONE_ON_X(!one1, 2503.97535)
xdd_bkg 40.2067 27.5457 -29.5217 13.0170
'-------------------------------------
STR(F_M_3_M) ' c-ZrO2 - Mg Stabilized
a !p3a 5.08850
b !p3a 5.08850
c !p3a 5.08850
al 90.0
be 90.0
ga 90.0
scale 5.07611449
CS( !cs4, 1340.59231)
MS( !ms4, 0.03227 ) ' Microstrain
MVW(388.563, 131.7557, 100.000)
use_hkl_intensity_file c:\lachlan\calc\synox4.hkl
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703 Fax: +44-1925-603124
E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14
http://www.ccp14.ac.uk
