[Wien] erorr elnes
Sahar Shahmoradi
sh_sahar1987 at yahoo.com
Mon May 13 18:05:15 CEST 2013
Dear wien2k users
I am working on geo2
compound, in alpha-quartz phase .I calculated it’s elnes k-edge properly but
for it’s elnes m45-edge I faced a
problem and this error appears.
Error:rotdef -
no symmetry operation found.
rotdef - for
jatom, index 1 3
;
rotdef -
atomposition of jatom 0.4449880 0.0000000 0.3333333
rotdef -
atomposition of index 0.5550120 0.5550120 0.0000000
I used this input
file innes:
Germinage m45
edge of first atom.
1
3 2
30.00
200
0.0000 30.0000
0.0500
13.00 2.00
5 2
0.10
END
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