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question on the attached error when making a cif file
learntopas #1
User title: learntopas
Member since Mar 2019 · 2 posts
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Subject: question on the attached error when making a cif file
Hi,

I am new to TOPAS, and any help is appreciated. I get the following error and log file when I use Out_CIF_STR(file) in INP file. Do you know why this is happening? I am using TOPAS5. I saved refined data as str file in the same folder.

      • Error loading sstring_in
    at LINE 8
    See log file C:\TOPAS5\topas.log
    Cannot locate phase_name from non_fit in data structures
 Trying to open C:\Users\chon120\OneDrive - PNNL\Desktop\saehwa pnnl\Crum project\___Crystal data\Data for Nd3BSi2O10\Nd3BSi2O10.inx instead

Cannot open file C:\Users\chon120\OneDrive - PNNL\Desktop\saehwa pnnl\Crum project\___Crystal data\Data for Nd3BSi2O10\Nd3BSi2O10.inx

log file below

r_exp 1.008110118 r_exp_dash 0.7750562052 r_wp 3.589988571 r_wp_dash 2.760058518 r_p 2.571102526 r_p_dash 2.093498509 weighted_Durbin_Watson 0.2592344465 gof 3.561107568
iters 100000
do_errors
out file out_record
out_fmt "\ndata_" out_record
out_eqn = Get(phase_name); : 0
out_fmt "\n_chemical_name_mineral ?%s?" out_record
out_eqn = Get(a); : 0
out_fmt "\n_cell_length_a %V" out_record
out_eqn = Get(b); : 0
AlanCoelho #2
Member since Aug 2011 · 288 posts
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Can you send by e-mail your INP and data file and I will see what is happening.
cheers
alan
AlanCoelho #3
Member since Aug 2011 · 288 posts
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Thanks for the INP file. The Out_CIF_STR macro has been placed at the global level; this macro is str dependent and therefore needs to be placed at the str level; ie.

xdd...
   str...
      Out_CIF_STR ...

cheers
alan
learntopas #4
User title: learntopas
Member since Mar 2019 · 2 posts
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I see. Thanks, Alan!!
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