[Wien] help:x spaghetti failed

arlonni foursea at 163.com
Thu Sep 25 11:22:07 CEST 2008


Hi,All 
 
when I doing the bandstructs of CdTe bulk and 211 supercell everything is ok, it is, however, strange to have errors in doing 221 supercell (P1).
 
number of k-points read in case.vector=          17
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
libpthread.so.0    0000003E6720DE60  Unknown               Unknown  Unknown
spaghetti          0000000000468669  Unknown               Unknown  Unknown
0.084u 0.120s 0:00.20 100.0% 0+0k 0+0io 0pf+0w
error: command   /cluster/wien2k_08/spaghetti spaghetti.def   failed
this is the k-points in klist_band:
GAMMA         0    0    0    4  2.0 -8.00 8.00    generated by XCrySDen
              0    1    0    4  2.0
              0    2    0    4  2.0
              0    3    0    4  2.0
F             0    4    0    4  2.0
              0    4    1    4  2.0
              0    4    2    4  2.0
              0    4    3    4  2.0
Q             0    4    4    4  2.0
              0    3    4    4  2.0
              0    2    4    4  2.0
              0    1    4    4  2.0
Z             0    0    4    4  2.0
              0    0    3    4  2.0
              0    0    2    4  2.0
              0    0    1    4  2.0
GAMMA         0    0    0    4  2.0
END
 
Even if, I have removed all .irrep and .qtl, this error is still.
I don't know why, and how can I correct it? 
 
Best regards,
Long-Hua Li
 
 
 
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