[Wien] SP+SO problem

[Peter Blaha]

remove case.recprlist and try again ((the current default input would 
use NOFILE in case.in2(c) )


Yuri Kudasov schrieb:
> 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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