[Wien] Error with case.irrepup/dn

venkatesh chandragiri venkyphysicsiitm at gmail.com
Tue Jul 2 22:45:56 CEST 2013


Dear wien2k users,

I have problem while plotting the band structure with "x irrep up/dn"
calculation. I have run the both "x irrep up/dn, x lapw2 -qtl up/dn" to
plot band character plots. However, after editing the "case.insp", i am
getting the following error when i try to run "x spaghatti up/dn".

----------------------------------------------------------------------------

 number of k-points read in case.vector=         152
forrtl: severe (64): input conversion error, unit 30, file
/home/venkatesh/Fe2VAl111_SP_F/Fe2VAl111_SP_F.irrepup
Image              PC                Routine            Line
Source
spaghetti          000000000049AEFA  Unknown               Unknown  Unknown
spaghetti          00000000004999F6  Unknown               Unknown  Unknown
spaghetti          0000000000477650  Unknown               Unknown  Unknown
spaghetti          000000000046128E  Unknown               Unknown  Unknown
spaghetti          00000000004607CF  Unknown               Unknown  Unknown
spaghetti          000000000042E71E  Unknown               Unknown  Unknown
spaghetti          000000000042BF18  Unknown               Unknown  Unknown
spaghetti          000000000041BE67  MAIN__                    261  spag.f
spaghetti          0000000000402C6C  Unknown               Unknown  Unknown
libc.so.6          0000003D66C1ECDD  Unknown               Unknown  Unknown
spaghetti          0000000000402B69  Unknown               Unknown  Unknown
0.036u 0.009s 0:00.04 75.0%	0+0k 0+8io 0pf+0w
error: command   /usr/local/WIEN2K_12/spaghetti upspaghetti.def   failed

--------------------------------------------------------------------------
Further, if i remove the "case.irreup/dn" files from the working folder, i
could able to run the "x spaghatti up/dn" without any error and plotting of
band structure was also observed.

So, can you kindly suggest me possible reason for the above mentioned error
and its possible solution.

thanks in advance

regards,

Ch. venkatesh
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