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

[Gavin Abo]

In your email, you can see "76 outmat.f".  If you check line 76 in the 
file SRC_optic/outmat.f of WIEN2k 14.1, you can see that the line is:

N4=NIN(NB1+1,NB2)

On line 42 in SRC_optic/modules.frc, it looks like the NIN array is 
defined as:

integer,allocatable :: NIN(:,:)

It is an "allocatable", but I'm not seeing an allocate and deallocate 
statement for NIN in outmat.f.  So maybe that is causing the problem.

You might try adding an allocate statement between line 47 and 48:

NBINDEX=0
allocate (NIN(NEMIN:NEMAX,NEMIN:NEMAX))
IF (LSO.AND.(.NOT.SPIN)) THEN

and a dellocate statement between line 120 and 122:

END IF

deallocate (NIN)

DO 119 NB1=NEMIN,nemax

or it should be more simple to place the attached file outmat.patch into 
the SRC_optic directory and run while in that directory in the terminal 
the following command to do that:

patch -b outmat.f outmat.patch

The "-b" creates a copy of the original outmat.f as outmat.f.orig.  So 
if the patch causes any problems, you can undo it with:

mv outmat.f.orig outmat.f

Any changes to a Fortan file requires a recompile.  Since outmat.f is a 
Fortan file, you will need to recompile after applying (or undoing) the 
patch.

Please let me know if the patch fixes the problem or not.  If the patch 
does not fix the problem, then something else might be causing the array 
to go out of bounds, you might have ran out of computer memory, or there 
might be another cause of the SIGSEGV error [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05752.html 
].

On 9/29/2014 5:23 AM, NARSIMHA RAO wrote:
> 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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47a48
>       allocate (NIN(NEMIN:NEMAX,NEMIN:NEMAX))
120a122,123
> 
>       deallocate (NIN)