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qdbxj木蟲 (小有名氣)
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[求助]
三元素占有率無序精修還可以用fvar命令嗎 已有1人參與
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請教一下各位老師，書上只有兩種原子占有率無序的精修方法。 fvar xx xx part 1 xxxx part 2 xxxx part 0 如果我在同一位置存在三種原子的無序，還可以用fvar或者類似的方法解決嗎 |
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雪國郭靖
金蟲 (小有名氣)
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【答案】應助回帖
感謝參與，應助指數(shù) +1
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用上SUMP命令就行了，下面是教程復制過來的 SUMP c sigma c1 m1 c2 m2 ... The linear restraint: c = c1*fv(m1) + c2*fv(m2) + ... is applied to the specified free variables. This enables more than two atoms to be assigned to a particular site, with the sum of site occupation factors restrained to be a constant. It also enables linear relations to be imposed between distances used on DFIX restraints, for example to restrain a group of atoms to be collinear. sigma is the effective standard deviation. By way of example, assume that a special position on a four-fold axis is occupied by a mixture of sodium, calcium, aluminium and potassium cations so that the average charge is +2 and the site is fully occupied. The necessary restraints and constraints could be set up as follows (the program will take care of the special position constraints on the coordinates and Uij of course): SUMP 1.0 0.01 1.0 2 1.0 3 1.0 4 1.0 5 ! site fully occupied SUMP 2.0 0.01 1.0 2 2.0 3 3.0 4 1.0 5 ! mean charge = +2 EXYZ Na1 Ca1 Al1 K1 ! common x, y and z EADP Na1 Ca1 Al1 K1 ! common U or Uij FVAR ... 0.20 0.30 0.35 0.15 ! starting values for free variables Na1 ... ... ... ... 20.25 ... ! 0.25*fv(2) Ca1 ... ... ... ... 30.25 ... ! 0.25*fv(3) Al1 ... ... ... ... 40.25 ... ! 0.25*fv(4) K1 ... ... ... ... 50.25 ... ! 0.25*fv(5) This particular refinement would probably still be rather unstable, but the situation could be improved considerably by adding weak SUMP restraints for the elemental analysis. Such SUMP restraints may be used when elements are distributed over several sites in minerals so that the elemental composition corresponds (within suitable standard deviations) to an experimental chemical analysis. SUMP may also be applied to EXTI and BASF parameters, including parameters used to describe twinning (TWIN). The parameters are counted in the order overall scale and free variables, BASF, thenEXTI. These virtual free variable numbers are the same as the parameter numbers printed in the .lst file for each refinement cycle. |
2樓2020-09-01 09:13:17
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