Cannot locate hkli from th2_offset_prm in data structures

ucecac2

Hi I am a topas novice and I am trying to do a Pawley refinement on a metal-organic framework. I inputted the lattice parameters and space group from the CIF file but I get the error 'Cannot locate hkli from th2_offset_prm in data structures'--any advice would be very help!

Thanks,
Ashleigh

rowlesmr

Sounds like a scoping issue. Are you able to post your input file?

ucecac2

ac11-pawley-01.txt

1kB

Hi, thanks for your quick response-please find input file attached and the CIF I am using.

Thanks,
Ashleigh

juc86.txt

12kB

rowlesmr

It's a scoping issue.

hkl_Is can only exist in an xdd scope. The error 'Cannot locate hkli from th2_offset_prm in data structures' means that you're in a th2_offset_prm scope (which comes from the Specimen_Displacement macro) and you've put in an hkl_I phase (which can only exist in an xdd scope).

This should work:

r_wp 0 r_exp 0 r_p 0 r_wp_dash 0 r_p_dash 0 r_exp_dash 0 weighted_Durbin_Watson 0 gof 0

iters 100000
chi2_convergence_criteria 0.001
do_errors


xdd AC11.xy
	x_calculation_step = Yobs_dx_at(Xo); convolution_step 4
	bkg @ 0 0 0 0 0 0
	'd8 Ge(111) monochromator Vantec Cu Ka1
	LP_Factor(!th2_monochromator, 27.26)
	CuKa1(0.0001)
	Zero_Error(zero,0)
	Specimen_Displacement(height,0)
	Simple_Axial_Model(axial,10)

	hkl_Is
		TCHZ_Peak_Type(pku, 0.00039,pkv, -0.00221,pkw, -0.00146,!pkz, 0.0000,pky, 0.00957,!pkxz, 0.0000)
		phase_name JUC86
		Tetragonal(@ 15.0363,  @ 8.3862)
		space_group 96

ucecac2

Thank you @rowlesmr for the clarification. I have tried running the refinement using what you typed in your message but got another error: 'x-axis needs to be sorted in ascending order with all values unique'-do you know what could be causing this? Many thanks in advance

johnsoevans

The error suggests there is something wrong with your datafile. As it says, the x-axis needs to contain unique values which increase through the file. e.g. for a 2-theta/intensity file the 2-theta values can't be repeated and must be in sequential order (the step size between them can change).
Go to "File/Load Scan File". Can you read your file into TOPAS directly? If not there is a problem. Try looking at the file in excel to see what.