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Re: [sdpd] Is anyone familiar with the line constraint in Fullprof?
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<p>Hi, dear Dr.Daniel<br>
<br>
I think I maybe get it. But another question is how to modify the codes when more than two atoms occupy one same site. Does it work if a line restraint is set for the site or one code is positive and others are negative?<br>
Best wishes,Daxu<br>
<br>
________________________________<br>
From: Daniel M. Toebbens <<a href="mailto:Daniel.Toebbens%40helmholtz-berlin.de";>Daniel.Toebbens...@helmholtz-berlin.de</a>><br>
To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a> <br>
Sent: Monday, July 16, 2012 4:34 PM<br>
Subject: Re: [sdpd] Is anyone familiar with the line constraint in Fullprof?<br>
<br>
 <br>
Hello,<br>
<br>
I attached a pcr-file, in which I used the linear constrain: The three coupled parameters are the occupation numbers 2, 3, and 4. The site with the atoms Y1 and Na1 is fully occupied via a coupling of parameter 3. The site of Na2 (parameter 4) andNa7 (parameter 2) is partially unoccupied. The linear constraint of the occupations is 2*Occ(2) + 2*Occ(3) + 1*Occ(4) = 28; this is used to keep the number of Y3+ and Na1+ at a value, that the structure remains charge neutral.<br>
<br>
Hope this helps,<br>
Daniel<br>
<br>
On 16.07.2012 10:23, daxuliu wrote:<br>
<br>
Hi,<br>
I'm daxu, and I know that there are some informations on the line constraint in Fullprof News (<a href="http://www.ill.eu/sites/fullprof/php/Fullprof_News_2002.htm";>http://www.ill.eu/sites/fullprof/php/Fullprof_News_2002.htm</a>). You can implement the constraint when NLI>0. Although there is an example about how to modify these parameters on restraint, I'm confused on this still. How shall I edit my pcr file for the crystal structure of microcline KAlSi3O8 if I want to refine occ of Al and Si? In the structure, the Al/Si ratio is 3, and Al and Si both occupy in different four sites. The sum of Al and si occupation is 1 in each site. The content of CIF 35335 is following:<br>
<br>
________________________________<br>
<br>
Helmholtz-Zentrum Berlin für Materialien und Energie GmbH<br>
<br>
Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher Forschungszentren e.V.<br>
<br>
Aufsichtsrat: Vorsitzender Prof. Dr. Dr. h.c. mult. Joachim Treusch, stv. Vorsitzende Dr. Beatrix Vierkorn-Rudolph<br>
Geschäftsführung: Prof. Dr. Anke Rita Kaysser-Pyzalla, Thomas Frederking<br>
<br>
Sitz Berlin, AG Charlottenburg, 89 HRB 5583<br>
<br>
Postadresse:<br>
Hahn-Meitner-Platz 1<br>
D-14109 Berlin<br>
<br>
<a href="http://www.helmholtz-berlin.de";>http://www.helmholtz-berlin.de</a><br>
<br>
----------<br>
<br>
COMM NaYSilikat <br>
! Current global Chi2 (Bragg contrib.) = 2.322 <br>
NPATT 1 1 <- Flags for patterns (1:refined, 0: excluded)<br>
W_PAT 1.000<br>
!Nph Dum Ias Nre Cry Opt Aut<br>
1 1 1 0 0 0 1<br>
!Job Npr Nba Nex Nsc Nor Iwg Ilo Res Ste Uni Cor Anm<br>
0 7 20 2 0 1 0 2 1 1 0 0 0<br>
!File names of data(patterns) files<br>
NaYSilikat-Probe2.xys<br>
!<br>
! Resolution file for Pattern# 1<br>
STADIMP.irf<br>
!Mat Pcr NLI Rpa Sym Sho<br>
0 2 1 -1 0 0<br>
!Ipr Ppl Ioc Ls1 Ls2 Ls3 Prf Ins Hkl Fou Ana<br>
0 0 0 0 0 0 -3 10 1 -3 1<br>
!<br>
! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz ->Patt# 1<br>
1.540560 1.540560 1.0000 50.000 10.0000 0.7900 0.6500 180.00 0.5000<br>
!<br>
!NCY Eps R_at R_an R_pr R_gl<br>
10 0.10 0.50 0.50 0.50 0.50<br>
! Thmin Step Thmax PSD Sent0 -> Patt#: 1<br>
2.0500 0.010002 120.0000 0.000 0.000<br>
!<br>
!2Theta/TOF/E(Kev) Background for Pattern# 1<br>
3.200 1485.430 371.000<br>
7.300 1608.686 381.000<br>
8.393 1602.455 391.000<br>
10.821 1487.101 361.000<br>
15.357 1320.253 351.000<br>
18.357 1296.563 341.000<br>
20.250 1234.794 331.000<br>
22.750 1133.158 321.000<br>
28.071 880.588 311.000<br>
31.179 805.716 301.000<br>
37.100 605.626 291.000<br>
40.857 659.414 281.000<br>
44.357 646.287 271.000<br>
65.057 449.483 261.000<br>
75.100 369.131 251.000<br>
77.452 361.885 221.000<br>
82.476 372.085 211.000<br>
94.470 334.694 201.000<br>
104.075 313.345 241.000<br>
119.300 307.836 231.000<br>
! <br>
! Excluded regions (LowT HighT) for Pattern# 1<br>
0.00 3.00<br>
130.00 180.00<br>
! <br>
!<br>
81 !Number of refined parameters<br>
!<br>
! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1<br>
-0.00207 401.00 0.00000 0.00 0.00000 0.00 0.000000 0.00 0<br>
!----------------------------------------------------------<br>
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 7.42<br>
!----------------------------------------------------------<br>
NaYSilikat <br>
!<br>
!Nat Dis Ang Jbt Isy Str Furth ATZ Nvk More<br>
20 13 0 0 0 0 0 3138182.0000 0 1<br>
!Jvi Jdi Hel Sol Mom Ter <br>
0 3 0 0 0 0<br>
!Contributions (0/1) of this phase to the 1 patterns<br>
1<br>
!Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 1<br>
0 7 0 0 0<br>
! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 1<br>
1.000 0.000 0.000 1.000 0.000 0.000 0.000<br>
!<br>
! Max_dst(dist) (angles) Bond-Valence Calc.<br>
3.5000 3.0000 BVS<br>
! N_cations N_anions Tolerance(%) / Name or cations/ and Anions<br>
3 1 50.00<br>
Si+4 Na+1 Y+3 <br>
O-2 <br>
!<br>
P A -3 <--Space group symbol<br>
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes<br>
Si1 Si+4 0.49455 0.22068 0.22360 1.61660 24.00000 0 0 0 1 <br>
81.00 91.00 101.00 811.00 0.00<br>
Si2 Si+4 0.48043 0.01412 0.25414 1.61660 24.00000 0 0 0 1 <br>
111.00 121.00 131.00 811.00 0.00<br>
O1a O-2 0.48310 0.26059 0.12206 2.95450 12.00000 0 0 0 4 <br>
171.00 181.00 191.00 51.00 0.00<br>
O1b O-2 0.49591 0.21568 0.11748 2.95450 12.00000 0 0 0 4 <br>
141.00 151.00 161.00 51.00 0.00<br>
O2a O-2 0.48401 0.11321 0.20555 2.95450 12.00000 0 0 0 4 <br>
411.00 421.00 801.00 51.00 0.00<br>
O2b O-2 0.48558 0.11973 0.26409 2.95450 12.00000 0 0 0 4 <br>
791.00 781.00 771.00 51.00 0.00<br>
O3 O-2 0.40725 0.25801 0.26714 2.02415 24.00000 0 0 0 4 <br>
731.00 721.00 711.00 61.00 0.00<br>
O4 O-2 0.58408 0.25387 0.26076 2.02415 24.00000 0 0 0 4 <br>
761.00 751.00 741.00 61.00 0.00<br>
O5 O-2 0.53964 -0.04236 0.18674 2.02415 24.00000 0 0 0 4 <br>
701.00 691.00 681.00 61.00 0.00<br>
O6a O-2 0.50258 0.04867 0.34964 2.02415 12.00000 0 0 0 4 <br>
641.00 631.00 621.00 61.00 0.00<br>
O6b O-2 0.50416 -0.03178 0.34772 2.02415 12.00000 0 0 0 4 <br>
671.00 661.00 651.00 61.00 0.00<br>
Y1 Y+3 0.00000 0.00000 0.00000 1.08081 2.36239 0 0 0 3 <br>
0.00 0.00 0.00 71.00 31.00<br>
Na1 Na+1 0.00000 0.00000 0.00000 1.08081 1.63761 0 0 0 2 <br>
0.00 0.00 0.00 71.00 -31.00<br>
Na2 Na+1 0.50000 0.50000 0.50000 1.08081 0.12308 0 0 0 2 <br>
0.00 0.00 0.00 71.00 41.00<br>
Na3 Na+1 0.12800 0.12800 0.12800 1.08081 8.00000 0 0 0 2 <br>
611.00 611.00 611.00 71.00 0.00<br>
Na4 Na+1 0.23841 0.23841 0.23841 1.08081 8.00000 0 0 0 2 <br>
601.00 601.00 601.00 71.00 0.00<br>
Y5 Y+3 0.36395 0.36395 0.36395 1.08081 8.00000 0 0 0 3 <br>
591.00 591.00 591.00 71.00 0.00<br>
Na6 Na+1 0.08480 0.36047 0.12997 1.08081 24.00000 0 0 0 2 <br>
581.00 571.00 561.00 71.00 0.00<br>
Na7a Na+1 0.38094 0.14454 0.39863 1.08081 11.57624 0 0 0 2 <br>
551.00 541.00 531.00 71.00 21.00<br>
Na7b Na+1 0.35336 0.13427 0.35853 1.08081 11.57624 0 0 0 2 <br>
521.00 511.00 501.00 71.00 21.00<br>
!-------> Profile Parameters for Pattern # 1<br>
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model<br>
0.18383E-06 0.00000 0.00000 0.00000 0.00000 0.00000 0<br>
11.00000 0.000 0.000 0.000 0.000 0.000<br>
! U V W X Y GauSiz LorSiz Size-Model<br>
-0.003445 0.000000 0.003916 0.087461 0.013461 0.000000 0.000000 0<br>
441.000 0.000 451.000 461.000 471.000 0.000 0.000<br>
! a b c alpha beta gamma #Cell Info<br>
15.120420 15.120420 15.120420 90.000000 90.000000 90.000000 <br>
431.00000 431.00000 431.00000 0.00000 0.00000 0.00000<br>
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L<br>
1.00000 0.00000 -0.05368 -0.02262 0.00000 0.00000 0.01600 0.01600<br>
0.00 0.00 491.00 481.00 0.00 0.00 0.00 0.00<br>
! Soft distance constraints:<br>
Si1 O1a 1 0.00000 0.00000 0.00000 1.62000 0.00700<br>
Si1 O1b 1 0.00000 0.00000 0.00000 1.62000 0.00700<br>
Si1 O4 1 0.00000 0.00000 0.00000 1.62000 0.00700<br>
Si1 O3 1 0.00000 0.00000 0.00000 1.62000 0.00700<br>
Si1 O2a 1 0.00000 0.00000 0.00000 1.62000 0.00700<br>
Si1 O2b 1 0.00000 0.00000 0.00000 1.62000 0.00700<br>
Si2 O1a -6 0.50000 -0.50000 0.00000 1.62000 0.00700<br>
Si2 O1b -6 0.50000 -0.50000 0.00000 1.62000 0.00700<br>
Si2 O2a 1 0.00000 0.00000 0.00000 1.62000 0.00700<br>
Si2 O2b 1 0.00000 0.00000 0.00000 1.62000 0.00700<br>
Si2 O5 1 0.00000 0.00000 0.00000 1.62000 0.00700<br>
Si2 O6a 1 0.00000 0.00000 0.00000 1.62000 0.00700<br>
Si2 O6b 1 0.00000 0.00000 0.00000 1.62000 0.00700<br>
! Set of 1 linear restraints:<br>
! Identifier, number of coeff., value, sigma / List of coeff & Parameters <br>
Chemcomp 3 28.000000 0.000100 -> Current calculated value: 28.000401<br>
2.0000 2 2.0000 3 1.0000 4<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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font-family: Georgia;
}
#ygrp-text p {
margin: 0 0 1em 0;
}
#ygrp-text tt {
font-size: 120%;
}
#ygrp-vital ul li:last-child {
border-right: none !important;
}
-->
</style>
</head>
<!--~-|**|PrettyHtmlEnd|**|-~-->
</html>
<!-- end group email -->
</x-html>