ayema
I'm having problem with the refinement, since I'm new to topas it's not that easy to figure out the problem. This is my .inp file please if you can find the problem just tell me how i can fix it.
/* Structure of BTI */
r_wp 7.01325948 r_exp 4.39772606 gof 1.59474678
iters 100
chi2_convergence_criteria 0.0001
do_errors
xdd BTI_17_wet_Rietveld.raw
x_calculation_step 0.001
convolution_step 4
bkg @ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
lam ymin_on_ymax 0.001 la 1.0 lo 1.5406 lh 0.001
LP_Factor( 90)
Zero_Error(@, 0.04478`_0.00045)
Simple_Axial_Model(@, 8.84053`_0.06886)
STR
phase_name "BTI"
space_group "P_M_-3_M"
Cubic(@ 4.095)
scale @ 0.00540432449
site Ba1 x 0.00 y 0.00 z 0.00 occ Ba 1 beq @ 1.25844`_0.02466
site Ti1 x 0.50 y 0.50 z 0.50 occ Ti oo 0.70643`_0.00491 beq qq 1.16605`_0.04647
site In1 x 0.50 y 0.50 z 0.50 occ In = 1 - oo; beq qq 1.16605`_0.04647
site O1 x 0.50 y 0.50 z 0.00 occ O 1 beq @ 1.83288`_0.10283
r_bragg 0
scal 0.001
CS_L(@, 300)
Strain_L(@, .05)
STR
phase_name "In2O3"
space_group "I_a_-3"
Cubic(@ 10.117)
site In 1 x 0.25 y 0.25 z 0.25 occ 1 beq 0.4
site In 2 x 0.4668 y 0 z 0.25 occ 1 beq 0.39
site O1 x 0.3905 y 0.1529 z 0.3832 occ 1 beq 0.44
r_bragg 0
scal @ 0.001
CS_L(@, 300)
Strain_L(@, .05)
start_X 20
view_structure
C_matrix_normalized
I'm also wondering about how to save pic with the refinement to post it in other documents ? i tried to print and save it but didn't work and couldn't save it as jpn, png or pdf. The other solution is to use macro Out_Yobs_Ycalc_and_Difference(file) what kind of program can i use to extract regular pic ? :nuts:
Thanks !
:-)
rowlesmr
I don't know if it is the issue, but you have a typo in your second phase:
scal @ 0.001
should be
scale @ 0.001
To get an image, you can right-click on the diffraction pattern window and choose "Edit/Print/Chart Options"
Matthew
johnsoevans
You should also check your LP factor is correct. I doubt that 90 is the correct value given the ka1 wavelength you're using. See the LP factor document on the wiki. You also probably don't need the x calculation step so small. Normally using the same value as the data is fine. Note that the software will run fine with the wrong value for the LP factor, but the information you extract will be incorrect.
ayema
Ive used the LP(90) in order to obtain reasonable Biso and i've tried to change scale to scal but same problem.
alancoelho
Ayema
This:
site In 1 x 0.25 y 0.25 z 0.25 occ 1 beq 0.4
site In 2 x 0.4668 y 0 z 0.25 occ 1 beq 0.39
Should be:
site In1 x 0.25 y 0.25 z 0.25 occ 1 beq 0.4
site In2 x 0.4668 y 0 z 0.25 occ 1 beq 0.39
Note the Red. In general its not always easy to look through an INP file in detail to spot syntax errors. The time old programming trick of commenting out blocks of code is the best way to see where there's a problem. For example, comment out everything using:
/* your INP file */
Then un-comment out the text bit by bit. Almost always the problem can be spotted in a few steps.