[Wien] SP+SO problem
Yuri Kudasov
kudasov at sar.ru
Mon Jan 29 20:17:06 CET 2007
Dear Wien Users!
I have got a problem while performing spin-orbital + spin-polarized calculations.
I did them for different simple metals (as a test) and the error
was the same. There is no problem with other types
of calculations (e.g., SO or SP separately).
Probably the problem is in compiler options
but I used standard and specific sets of them without success.
Could you help me?
Some details are below.
Sincerely,
Yuri Kudasov
Russian Federal Nuclear Center - VNIIEF, Sarov, Russia
WIEN2K_6
System: SuSE 9.1 rel. 2.6.4-52-smp
Intel MKL 7.2.1 ifort 8.1
Compile options:
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -check bounds -traceback
current:FPOPT:-FR -mp1 -w
current:LDFLAGS:-L../SRC_lib -L/opt/intel/mkl721/lib/32
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack -lmkl_ia32 -lguide -lpthread
current:RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas -lredist -ltools
-lscalapack -lfblacs -lblacs -lmpi
SP+SO calculation
STDOUT:
LAPW0 END
LAPW1 END
LAPW1 END
LAPWSO END
forrtl: severe (408): fort: (2): Subscript #1 of the array TAUK has value 2497 which is greater
than the upper bound of 2496
Image PC Routine Line Source
lapw2c 082994B4 Unknown Unknown Unknown
lapw2c 08298FAC Unknown Unknown Unknown
lapw2c 08268F19 Unknown Unknown Unknown
lapw2c 08241620 Unknown Unknown Unknown
lapw2c 08241CD2 Unknown Unknown Unknown
lapw2c 080FC8B2 recfil_ 59 recfil.f
lapw2c 080D9E91 MAIN__ 207 lapw2_tmp_.F
lapw2c 0804AA28 Unknown Unknown Unknown
libc.so.6 400D5500 Unknown Unknown Unknown
lapw2c 0804A8E1 Unknown Unknown Unknown
The error appears when reading a file case.recprlist.
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