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Error in Topas V4.2
"Cannot locate fin0 from riet_app_3 in data structures"
William #1
Member since May 2019 · 7 posts · Location: Bremen
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Subject: Error in Topas V4.2
Hello,

I am using Topas V4.2 with INP files through the program interface: launch/set INP file option (No Jedit). I have been doing refinement for three months with no problems (batch processing). Suddenly, the following message pops up at the program interface: "Cannot locate fin0 from riet_app_3 in data structures". After that, Topas did not save anymore the .dat files with the results (phase content, lattice parameter, etc...). In other words, Topas reads the INP file, runs the refinements (all the iterations), shows the final results but does not save the .dat files with the results.

Does anyone have any idea how to solve this problem?

Here it is my INP file for two phases:



r_exp  9.161 r_exp_dash  12.351 r_wp  10.750 r_wp_dash  14.494 r_p  7.185 r_p_dash  11.221 weighted_Durbin_Watson  0.089 gof  1.173
xdd "Z:\Test_background\T2_Full\T2_HSX_1050_950_40_10_1-01161.xy"
iters 60        
exclude 0 2
exclude 14.8 16
continue_after_convergence
do_errors
      r_exp  9.161 r_exp_dash  12.351 r_wp  10.750 r_wp_dash  14.494 r_p  7.185 r_p_dash  11.221 weighted_Durbin_Watson  0.089 gof  1.173
    '/*
    bkg @  7.99638089`_2.98783216  49.3472688`_5.65225997 -65.4779759`_4.88266873  27.9826951`_3.78912823 -28.812282`_2.54768219  9.30867591`_1.45517376 -7.76826196`_0.704498077
' parameter "correction" ist die korrektur der Gitterkonstanten damit vorher bei RT a=2.8864 und korrigiert Abstandsfehler der Probe
    prm !correction 0.000
    '*/
    LP_Factor( 90)
    'Instrumetal function             
    lam                                                  
        ymin_on_ymax  0.001                 
        la  1 lo   0.1263 lh     0.0844 lg   0.4082               
       
       
      prm !LC_my  0.00002 min 0 max 20
        lor_fwhm = LC_my;                             
        prm !GC_my  0.00002 min 0 max 20
        lor_fwhm = GC_my;                                                                        
        'prm exp_0  0.00845 max 0.1 val_on_continue = Val+ Val*Rand(-0.2, 0.2);
        prm !exp_2 -0.00876                                                                                              
       User_Defined_Dependence_Convolution(hat, 1/Cos(Th), , 0.02401)
      User_Defined_Dependence_Convolution(lor_fwhm, 1/Cos(Th), , 0.00112)
      User_Defined_Dependence_Convolution(gauss_fwhm, 1/Cos(Th), , 0.03193)
      User_Defined_Dependence_Convolution(circles_conv, 1/Cos(Th), , 0.00099)

     ' exp_conv_const = exp_0 1/Tan(Th);
        'bring_2nd_peak_to_top
        exp_conv_const = exp_2 ;
        scale_top_peak stp  27196.8369`_5.15155438e+011 min 1e-5 max 1e5
     
      
      'add_pop_1st_2nd_peak   
    'x_calculation_step 0.02                               
    x_calculation_step = Yobs_dx_at(Xo);
   
    '/*
    str
   
     'LVol_FWHM_CS_G_L( 1, 4489.51014_2036877805795129.20000, 0.89, 5424.90744_3192302289121611.50000,@, 10000.00000_10524573129773774.00000 min 10 max 10000 ,@, 10000.00000_3233754988.83650 min 10 max 10000)
    'e0_from_Strain( 0.00004_382.65272,@, 0.00010_1656.61444 min 1e-4 max=maxStr_a; ,@, 0.00010_0.24976 min 1e-4 max=maxStr_a;)
   
     Strain_G(GS_a, 0.00000`_3151.67743 min 1e-6 max=maxStr_a;)
    Strain_L(LS_a, 0.07478`_0.04917 min 1e-6 max=maxStr_a;)
    prm e0Ma = Voigt_FWHM_GL(GS_a,LS_a) 0.25;
   
    CS_L(CS_La, 2000.00000`_9593.15845 min 10 max 2000)
    CS_G(CS_Ga, 2000.00000`_429519.30067 min 10 max 2000) 
    prm cry_Ma = 1 / IB_from_CS(CS_La, CS_Ga);             
                                                    
       prm maxStr_a = 1;                                 
        r_bragg  99.5806161
        scale @   5.99366742e-006`_8.41e-008
        phase_name "Austenite"
        MVW( 225.789, 47.504545`_0.00284187765, 67.880`_0.504)                
        space_group Fm-3m
        Phase_LAC_1_on_cm( 3.07523`_0.00018)                           
        prm aAkorr = Get(a) + correction;                              
        prm volume2 = ( aAkorr)^3;                                         
        prm pd_A = (1.6605402 Get(cell_mass) / volume2 );
        Phase_Density_g_on_cm3( 7.89255`_0.00047)                                                      
       
        Cubic(@  3.62169`_0.00007)
        site F num_posns  4 occ Fe  1 beq Tfe  1.6417`_0.0342 min 0 x  0 y  0 z  0
        site C num_posns  4 occ C   0.050 beq !Tc   2.0000_5.9757 min 0 x  0 y  0 z  0.5  
       
                                                                      
        prm !sc_A 0.5
        PO_Spherical_Harmonics(sh, 8 load sh_Cij_prm {
        k00   !sh_c00  1.000
        k41   sh_c41   0.03229`_0.00387 min=-sc_A; max=sc_A;
        k61   sh_c61  -0.04457`_0.00453 min=-sc_A; max=sc_A;              
        k81   sh_c81  -0.02662`_0.00653 min=-sc_A; max=sc_A;
        }    )                                                               
        scale_pks=sh;
        prm !minmaxA 0.7
        
         out "Austenite.dat" append
         Out_String(XRDFILE)
         Out(aAkorr,"\ta=%11.5f","%11.5f") Out(Get(weight_percent),"\tWp=%11.5f","%11.5f") Out(e0Ma,"\te0=%11.5f","%11.5f") Out(cry_Ma,"\tCry=%11.5f","%11.5f\"n) 
         
            str
        'LVol_FWHM_CS_G_L( 1, 4489.51014_572664401499841300000.00000, 0.89, 5424.90744_897509843057502980000.00000,@, 10000.00000_2958964133860227400000.00000 min 10 max 10000 ,@, 10000.00000_18723896.73970 min 10 max 10000)
        prm !maxStr_c 1
        'e0_from_Strain( 0.36913_0.14293,@, 0.90000_0.47358 min 1e-4 max=maxStr_c; ,@, 0.90000_0.51391 min 1e-4 max=maxStr_c;)
        prm !sc  0.350000_0.00000
        Strain_G(GS_c, 0.16537`_0.19231 min 1e-6 max=maxStr_c;)
        Strain_L(LS_c, 0.15141`_0.07707 min 1e-6 max=maxStr_c;)
        prm e0Mc = Voigt_FWHM_GL(GS_c,LS_c) 0.25;
       
        CS_L(CS_Lc, 1999.99624`_15923.74449 min 10 max 2000)
        CS_G(CS_Gc, 2000.00000`_797695.70281 min 10 max 2000)
        prm cry_Mc = 1 / IB_from_CS(CS_Lc, CS_Gc);             
                
                                                            
        r_bragg  98.793059
        scale @  1.12615557e-005`_2.07e-007
        phase_name "Bainite"
        MVW( 112.270, 24.0601276`_0.002563871, 32.120`_0.504)
        space_group Im-3m
        Phase_LAC_1_on_cm( 3.02932`_0.00032)
        Phase_Density_g_on_cm3( 7.74845`_0.00083)                
        prm aMkkorr = Get(a) + correction;
        prm volume2Mk = ( aMkkorr )^3;             
        prm pd_Mk = (1.6605402 Get(cell_mass) / volume2Mk );
        Cubic(@  2.88691`_0.00010 min 2.8665 max 2.95)
        site Fe num_posns  2 occ Fe  1 beq Tfe  1.6417`_0.0342 x  0 y  0 z  0
        site C num_posns  6 occ C  0.008 beq !Tc  2.0000_5.9757 min 0 x  0 y  0 z  0.5
        PO_Spherical_Harmonics(sh_MII, 8 load sh_Cij_prm {
            k00   !sh_MII_c00  1.00000
            k41   sh_MII_c41 -0.05493`_0.02587 min=-sc; max=sc;
            k61   sh_MII_c61  0.07542`_0.01717 min=-sc; max=sc;
            k81   sh_MII_c81 -0.03514`_0.02111 min=-sc; max=sc;
            } 
           )
      scale_pks=sh_MII;            
                                                                 
           out "Ferrite.dat" append
      Out_String(XRDFILE)                                                                                                                                  
        Out(aMkkorr,"\ta=%11.5f","%11.5f") Out(Get(weight_percent),"\tWp=%11.5f","%11.5f") Out(e0Mc,"\te0=%11.5f","%11.5f") Out(cry_Mc,"\tCry=%11.5f","%11.5f\"n)
AlanCoelho #2
Member since Aug 2011 · 323 posts
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There were two errors in the INP file; this:

   Out(cry_Ma,"\tCry=%11.5f","%11.5f\"n)
   Out(cry_Mc,"\tCry=%11.5f","%11.5f\"n)


should be:

   Out(cry_Ma,"\tCry=%11.5f","%11.5f\n")
   Out(cry_Mc,"\tCry=%11.5f","%11.5f\n")

Version 6 informs the user but not Version 4.
William #3
Member since May 2019 · 7 posts · Location: Bremen
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Hi Alan,

Thanks for the feedback!

I modified the INP file according to your instructions but the same error remains. Please, do you have any other recommendations or anything else that can I do?

Regards

William
AlanCoelho #4
Member since Aug 2011 · 323 posts
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Strange as it works on my computer using Version 4.1

Can you send me the INP and data file please and I will have a closer look
William #5
Member since May 2019 · 7 posts · Location: Bremen
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Thanks,

I will send to you immediately.


Regards
William
Lahontan #6
Member since Mar 2020 · 3 posts · Location: CNRS Paris
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Subject: Error in Topas V4.2 with rigid and prm
Hi,
I tried to use the Rigid Body option with Topas V4.2 but I got systemically the following error message :

      • Error loading sstring_in at
    { rigid }
    unknown or misplaced keyword.


The same error trying to set a parameter using the prm keyword :

      • Error loading sstring_in at
    { prm }
    unknown or misplaced keyword.
    at LINE 30

Does any one can help me on that matter ?

Thanks

Michel
rowlesmr #7
Member since Oct 2011 · 245 posts
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Can you post your input file?

That sounds like a missing semicolon or the like.
--
Matthew
AlanCoelho #8
Member since Aug 2011 · 323 posts
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This was answered/fixed in the structure solution forum.
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