You can likely check whether your structure is symmorphic or
non-symmporhic with the terminal command:
grep PGBSYM *
Note: This file grep requires that 'x symmetry' was ran first during
initialization to create the case.outputs file.
If symmporhic, as the message "not treated with irrep" says, you need to
run:
x irrep
before running 'x spaghetti'.
If non-symmorphic, the Wien2k userguide says "This option will NOT work
on the surface of the BZ for non-symmorphic spacegroups, because the
corresponding group-theory has not been implemented." So you can try
running 'x irrep', but if there are k-vectors on the surface, then you
can ignore the message or try the trick of running 'x irrep' after
slightly shifting the k-vectors away from the surface as Prof. Blaha
described at the link:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004823.html
On 4/8/2013 1:09 AM, Masood Yousaf wrote:
Respected Gavin Abo and wien Community
I still get the sam result even after doing calculations with down
state. Kindly have a look at the *x spaghetti (attached below).
*Thank you once again
Commandline: *x spaghetti *
Program input is: *""*
number of k-points read in case.vector= 111
k-point nr 1 not treated with irrep
k-point nr 81 not treated with irrep
k-point nr 82 not treated with irrep
k-point nr 83 not treated with irrep
k-point nr 84 not treated with irrep
k-point nr 85 not treated with irrep
k-point nr 86 not treated with irrep
k-point nr 87 not treated with irrep
k-point nr 88 not treated with irrep
k-point nr 89 not treated with irrep
k-point nr 90 not treated with irrep
k-point nr 91 not treated with irrep
k-point nr 92 not treated with irrep
k-point nr 93 not treated with irrep
k-point nr 94 not treated with irrep
k-point nr 95 not treated with irrep
k-point nr 96 not treated with irrep
k-point nr 97 not treated with irrep
k-point nr 98 not treated with irrep
k-point nr 99 not treated with irrep
k-point nr 100 not treated with irrep
k-point nr 101 not treated with irrep
here 80 C4v
SPAGH END
0.258u 0.218s 0:00.48 95.8% 0+0k 0+7912io 0pf+0w
Best wishes
Masood
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