[Wien] Setting RMT

[Peter Blaha]

> After edditing the case.struct file with StructGen I push "save", then I 
> get the option of setting the RMT with;
> *set automatically RMT and continue editing <http://localhost:7890/util/ 
> structrmt.pl?SID=899042>*
> but the RMT remains the same "RMT=2.000" => 2.000
> so it does not find the correct RMT

After pushing "set automatically RMT and continue editing", it comes 
back into the structeditor.  Do you see the modified RMTs there ?
Afterwards you still need to save it, to make it active (the 
structeditor works on a copy of the struct file).

If it does not work, execute       setrmt    on the command line (in a 
terminal window in the correct directory. What do you get there ??


> Another problem;
> When I open xcrysden in the terminal and I try to
> "Open WIEN2k Struct file"
> and I point to "case.struct" file it opens the crystal structure, but if 
> I point to another file, like "case.in0" or any other, it does not 
> display the crystal structure and I get the message
> Error: error renaming "case.in0": no such file or di...

I cannot believe such a question.   XCRYSDENS displays a crystal 
structure. It needs an imput, which describes the structure. When you 
open case.in0, do you think that it can read structural information from 
that file ???

> 
> Saludos
> 
> Pablo
> 
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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