[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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