Need help for multi-phase refinement

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goushengzi567
Posts: 3
Joined: 26 Nov 2015, 00:04

Need help for multi-phase refinement

Post by goushengzi567 » 29 Nov 2015, 06:16

Hello everyone, I'm very happy to become a new member of the forum. I'm learning the refinement method from Dr. Evans' Rietveld workshop online. Now I'm trying to refine a sample of 7 phases. Apparently the calculated pattern doesn't fit so well with the experimental pattern. Here I attach the commands I use. I didn't enter the parameters of the instrument. I'm not sure whether that's the reason. Any advice on this is very much appreciated. :D :D :D

'--------------------------------------------------------------
'7 phase refinement
'--------------------------------------------------------------
#define use_c12c1
#define use_c1m1
#define use_rb3c
#define use_c12c1_2
#define use_c1c1
#define use_p3221
#define use_p42mnm

r_wp 7.903 r_exp 1.642 r_p 5.614 r_wp_dash 29.920 r_p_dash 30.092 r_exp_dash 6.218 weighted_Durbin_Watson 0.121 gof 4.812



iters 100000
chi2_convergence_criteria 0.001
'do_errors


xdd XiangweiZeng.xy
x_calculation_step = Yobs_dx_at(Xo); convolution_step 4
bkg @ 3298.77094` -986.120426` 737.162383` -563.158779` 140.377177` 39.7712697`
lam
ymin_on_ymax 0.0001
la 0.653817 lo 1.540596 lh 0.501844
la 0.346183 lo 1.544493 lh 0.626579
Zero_Error(zero,-0.00480`)
prm bvalue 31.05624`

'--------------------------------------------------------------
'Information on C12/c1 structure
'--------------------------------------------------------------
#ifdef use_c12c1
str
phase_name "Clinochlore 2M"
a @ 4.92016`
b @ 9.24636`
c @ 29.37997`
al 90.
be @ 95.61613`
ga 90.
volume 1330.1838
space_group "C12/c1"
site Mg1 x 0 y 0 z 0 occ Mg+2 1. beq = bvalue;:31.0562`
site Mg2 x 0 y 0.3333 z 0 occ Mg+2 1. beq = bvalue;:31.0562`
site Mg3 x 0 y 0.1667 z 0.25 occ Mg+2 0.6777 beq = bvalue;:31.0562`
site Al1 x 0 y 0.1667 z 0.25 occ Al+3 0.3333 beq = bvalue;:31.0562`
site Mg4 x 0 y -.1667 z 0.25 occ Mg+2 0.6777 beq = bvalue;:31.0562`
site Al2 x 0 y -.1667 z 0.25 occ Al+3 0.3333 beq = bvalue;:31.0562`
site Mg5 x 0 y 0.5 z 0.25 occ Mg+2 0.6667 beq = bvalue;:31.0562`
site Al3 x 0 y 0.5 z 0.25 occ Al+3 0.3333 beq = bvalue;:31.0562`
site Si1 x -.269 y 0 z 0.094 occ Si+4 0.75 beq = bvalue;:31.0562`
site Al4 x -.269 y 0 z 0.094 occ Al+3 0.25 beq = bvalue;:31.0562`
site Si2 x -.269 y -.3333 z 0.094 occ Si+4 0.75 beq = bvalue;:31.0562`
site Al5 x -.269 y -.3333 z 0.094 occ Al+3 0.25 beq = bvalue;:31.0562`
site O1 x -.308 y 0.3333 z 0.039 occ O-2 1. beq = bvalue;:31.0562`
site O2 x -.308 y -.3333 z 0.039 occ O-2 1. beq = bvalue;:31.0562`
site O3 x -.308 y 0 z 0.039 occ O-2 1. beq = bvalue;:31.0562`
site O4 x -.006 y 0.083 z 0.114 occ O-2 1. beq = bvalue;:31.0562`
site O5 x -.006 y -.417 z 0.114 occ O-2 1. beq = bvalue;:31.0562`
site O6 x -.256 y -.1667 z 0.114 occ O-2 1. beq = bvalue;:31.0562`
site O7 x 0.142 y 0 z 0.211 occ O-2 1. beq = bvalue;:31.0562`
site O8 x 0.142 y 0.3333 z 0.211 occ O-2 1. beq = bvalue;:31.0562`
site O9 x 0.142 y -.3333 z 0.211 occ O-2 1. beq = bvalue;:31.0562`

scale @ 0.0144362491`
r_bragg 4.23752639
TCHZ_Peak_Type(pku,-0.39220`,pkv, -0.58787`,pkw, 0.16135`,!pkz, 0.0000,pky, 1.51151`,!pkx, 0.0000)
Simple_Axial_Model(axial, 12.45488`)
Phase_Density_g_on_cm3( 2.73772)
#endif

'--------------------------------------------------------------
'Information on c1m1 structure

'--------------------------------------------------------------
#ifdef use_c1m1
str
phase_name "Halloysite"
a @ 4.90634`
b @ 8.32503`
c @ 10.46864`
al 90.
be @ 100.36057`
ga 90.
volume 420.6244
space_group "C1m1"
site Al1 x 0.25 y 0.167 z 0 occ Al+3 1. beq = bvalue;:31.0562`
site Si1 x 0.008 y 0.167 z -.444 occ Si+4 1. beq = bvalue;:31.0562`
site O1 x -.046 y -.167 z 0.118 occ O-2 1. beq = bvalue;:31.0562`
site O2 x -.046 y 0 z 0.118 occ O-2 1. beq = bvalue;:31.0562`
site O3 x -.046 y 0.333 z 0.397 occ O-2 1. beq = bvalue;:31.0562`
site O4 x -.046 y -.167 z -.118 occ O-2 1. beq = bvalue;:31.0562`
site O5 x -.046 y 0 z -.118 occ O-2 1. beq = bvalue;:31.0562`
site O6 x 0.283 y 0 z -.375 occ O-2 1. beq = bvalue;:31.0562`
site O7 x 0.033 y 0.25 z -.375 occ O-2 1. beq = bvalue;:31.0562`

scale @ 0.0363502045`
r_bragg 4.4722185
TCHZ_Peak_Type(pku,-0.39220`,pkv, -0.58787`,pkw, 0.16135`,!pkz, 0.0000,pky, 1.51151`,!pkx, 0.0000)
Simple_Axial_Model(axial, 12.45488`)
Phase_Density_g_on_cm3( 2.25914)
#endif

'--------------------------------------------------------------
'Information on R-3cH structure

'--------------------------------------------------------------
#ifdef use_rb3c
str
phase_name "Hematite"
a x1 4.90861`
b x1 4.90861`
c @ 13.85132`
al 90.
be 90.
ga 120.
volume 289.0273
space_group "R-3cH"
site Fe1 x 0 y 0 z 0.35530(1) occ Fe+3 1. beq = bvalue;:31.0562`
site O1 x 0.3059(1) y 0 z 0.25 occ O-2 1. beq = bvalue;:31.0562`
scale @ 0.0373985258`
r_bragg 2.50040465
TCHZ_Peak_Type(pku,-0.39220`,pkv, -0.58787`,pkw, 0.16135`,!pkz, 0.0000,pky, 1.51151`,!pkx, 0.0000)
Simple_Axial_Model(axial, 12.45488`)
Phase_Density_g_on_cm3( 5.50483)
#endif


'--------------------------------------------------------------
'Information on C12/c1 structure

'--------------------------------------------------------------
#ifdef use_c12c1_2
str
phase_name "Illite 2M1"
a @ 5.18682`)
b @ 8.96466`)
c @ 20.14747`)
al 90.
be @ 96.01935`)
ga 90.
volume 931.6535
space_group "C12/c1"
site Si1 x 0.4825(26) y 0.9297(27) z 0.1370(94) occ Si+4 1. beq = bvalue;:31.0562`
site Al1 x 0.4432(50) y 0.2635(94) z 0.1365(85) occ Al+3 1. beq = bvalue;:31.0562`
site Al2 x 0.2586(44) y 0.0828(86) z 0.0068(14) occ Al+3 1. beq = bvalue;:31.0562`
site K1 x 0 y 0.0901(91) z 0.25 occ K+1 1. beq = bvalue;:31.0562`
site O1 x 0.4623(51) y 0.9194(12) z 0.0505(43) occ O-2 1. beq = bvalue;:31.0562`
site O2 x 0.3835(53) y 0.2665(11) z 0.0663(81) occ O-2 1. beq = bvalue;:31.0562`
site O3 x 0.4259(44) y 0.1039(78) z 0.1530(92) occ O-2 1. beq = bvalue;:31.0562`
site O4 x 0.2226(28) y 0.8368(58) z 0.1685(82) occ O-2 1. beq = bvalue;:31.0562`
site O5 x 0.2735(49) y 0.3722(30) z 0.1678(53) occ O-2 1. beq = bvalue;:31.0562`
site O6 x 0.4080(71) y 0.5671(79) z 0.0454(85) occ O-2 1. beq = bvalue;:31.0562`

scale @ 0.0351678105`
r_bragg 3.77456302
TCHZ_Peak_Type(pku,-0.39220`,pkv, -0.58787`,pkw, 0.16135`,!pkz, 0.0000,pky, 1.51151`,!pkx, 0.0000)
Simple_Axial_Model(axial, 12.45488`)
Phase_Density_g_on_cm3( 2.81747)
#endif

'--------------------------------------------------------------
'Information on C1c1 structure
'--------------------------------------------------------------
#ifdef use_c1c1
str
phase_name "Kaolinite 2M"
a @ 5.16422`
b @ 8.95796`
c @ 14.60687`
al 90.
be @ 102.47083`
ga 90.
volume 659.7836
space_group "C1c1"
site Al1 x 0.25 y -.167 z 0 occ Al+3 1. beq = bvalue;:31.0562`
site Al2 x 0.25 y 0.167 z 0 occ Al+3 1. beq = bvalue;:31.0562`
site Si1 x 0.008 y 0.5 z 0.188 occ Si+4 1. beq = bvalue;:31.0562`
site Si2 x 0.008 y 0.167 z 0.188 occ Si+4 1. beq = bvalue;:31.0562`
site O1 x -.046 y 0.5 z 0.076 occ O-2 1. beq = bvalue;:31.0562`
site O2 x -.046 y 0.167 z 0.076 occ O-2 1. beq = bvalue;:31.0562`
site O3 x -.046 y -.167 z 0.076 occ O-2 1. beq = bvalue;:31.0562`
site O4 x 0.033 y 0.333 z 0.229 occ O-2 1. beq = bvalue;:31.0562`
site O5 x 0.283 y -.417 z 0.229 occ O-2 1. beq = bvalue;:31.0562`
site O6 x 0.283 y 0.083 z 0.229 occ O-2 1. beq = bvalue;:31.0562`
site O7 x 0.046 y 0 z 0.424 occ O-2 1. beq = bvalue;:31.0562`
site O8 x -.454 y 0.167 z 0.424 occ O-2 1. beq = bvalue;:31.0562`
site O9 x 0.046 y 0.333 z 0.424 occ O-2 1. beq = bvalue;:31.0562`

scale @ 0.1693801255`
r_bragg 3.38132397
TCHZ_Peak_Type(pku,-0.39220`,pkv, -0.58787`,pkw, 0.16135`,!pkz, 0.0000,pky, 1.51151`,!pkx, 0.0000)
Simple_Axial_Model(axial, 12.45488`)
Phase_Density_g_on_cm3( 2.55835)
#endif


'--------------------------------------------------------------
'Information on P3221 structure

'--------------------------------------------------------------
#ifdef use_p3221
str
phase_name "Quartz low"
a Quartzx 4.87002`
b Quartzx 4.87002`
c @ 5.47225`
al 90.
be 90.
ga 120.
volume 112.3979
space_group "P3221"
site Si1 x 0.46987(9) y 0 z 0.6667 occ Si+4 1. beq = bvalue;:31.0562`
site O1 x 0.4141(2) y 0.2681(2) z 0.7855(1) occ O-2 1. beq = bvalue;:31.0562`
scale @ 0.3566003088`
r_bragg 5.67379839
TCHZ_Peak_Type(pku,-0.39220`,pkv, -0.58787`,pkw, 0.16135`,!pkz, 0.0000,pky, 1.51151`,!pkx, 0.0000)
Simple_Axial_Model(axial, 12.45488`)
Phase_Density_g_on_cm3( 3.90779)
#endif

'--------------------------------------------------------------
'Information on P42/mnm structure

'--------------------------------------------------------------
#ifdef use_p42mnm
str
phase_name "Rutile"
a Rutilex 4.33014`)
b Rutilex 4.33014`)
c @ 2.98960`
al 90.
be 90.
ga 90.
volume 56.0553
space_group "P42/mnm"
site Ti1 x 0 y 0 z 0 occ Ti+4 1. beq = bvalue;:31.0562`
site O1 x 0.3057(7) y 0.3057(7) z 0 occ O-2 1. beq = bvalue;:31.0562`
scale @ 0.4366579770`
r_bragg 2.468474
TCHZ_Peak_Type(pku,-0.39220`,pkv, -0.58787`,pkw, 0.16135`,!pkz, 0.0000,pky, 1.51151`,!pkx, 0.0000)
Simple_Axial_Model(axial, 12.45488`)
Phase_Density_g_on_cm3( 4.73255)
#endif
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