[Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

[NARSIMHA RAO]

Dear Prof.Peter Blaha, *Gavin Abo * and all

As you all know from my previous mails, I am trying to calculate optical
properties of HgI2 and a lead based compound. Based on your suggestions I
did calculations for HgI2. With out RLO's I did the optical properties
calculation with inclusion of  spin orbit interaction. For the first
compound I am able to calculate and reproduce the experimental optical
properties with out any error message.But in the later case again I am
getting the same problem.I performed same calculations without RLO's in the
same procedure as you mentioned ....I am getting the fallowing
error...please help me to resolve this problem..  (I have taken enough care
while doing the calculation, I performed all calculations in serial and
parallel also separately, but nothing is working ).

error message is:

 emin,emax,nbvalmax  -5.00000000000000
3.00000000000000               62
 creating ust
 kmin,kmax         -12         -12         -12          12          12
          12
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
opticc             00000000004DE189  Unknown               Unknown  Unknown
opticc             00000000004DCB00  Unknown               Unknown  Unknown
opticc             0000000000490312  Unknown               Unknown  Unknown
opticc             000000000044E818  Unknown               Unknown  Unknown
opticc             000000000045295B  Unknown               Unknown  Unknown
libpthread.so.0    00002AAAAAFDBCB0  Unknown               Unknown  Unknown
opticc             000000000041D4E7  outmat_                    76  outmat.f
opticc             000000000042D0AF  mom_mat_                  642
sph-UP_tmp.f
opticc             000000000041C0F6  MAIN__                    453  opmain.f
opticc             0000000000403406  Unknown               Unknown  Unknown
libc.so.6          00002AAAAB40E76D  Unknown               Unknown  Unknown
opticc             00000000004032F9  Unknown               Unknown  Unknown
4.2u 0.0s 0:04.27 99.5% 0+0k 0+4784io 0pf+0w
error: command   /home/enrao/softwares/Wien2k/opticc optic.def   failed\

my case.inso file is like this:



WFFIL
4  0  0                 llmax,ipr,kpot
-10  1.5                Emin, Emax
    0 0 1                           h,k,l (direction of magnetization)
 0                       number of atoms with RLO
0 0      number of atoms without SO, atomnumbers


Can any one help me to resolve this error...!!

Thanking you in advance.

-- 


*With Warm Regards*

*Elaprolu.Narsimha Rao,*
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