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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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: [email protected]
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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