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<div class="moz-cite-prefix">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:<br>
<br>
N4=NIN(NB1+1,NB2)<br>
<br>
On line 42 in SRC_optic/modules.frc, it looks like the NIN array
is defined as:<br>
<br>
integer,allocatable :: NIN(:,:)<br>
<br>
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.<br>
<br>
You might try adding an allocate statement between line 47 and 48:<br>
<br>
NBINDEX=0<br>
allocate (NIN(NEMIN:NEMAX,NEMIN:NEMAX))<br>
IF (LSO.AND.(.NOT.SPIN)) THEN<br>
<br>
and a dellocate statement between line 120 and 122:<br>
<br>
END IF<br>
<br>
deallocate (NIN)<br>
<br>
DO 119 NB1=NEMIN,nemax<br>
<br>
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:<br>
<br>
patch -b outmat.f outmat.patch<br>
<br>
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:<br>
<br>
mv outmat.f.orig outmat.f<br>
<br>
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.<br>
<br>
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 [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05752.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05752.html</a>
].<br>
<br>
On 9/29/2014 5:23 AM, NARSIMHA RAO wrote:<br>
</div>
<blockquote
cite="mid:CAORsuQYbVUO=do=LWfGjkNZpB_PWVNmY48zJAqfTb8MJx-KM5A@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>Dear Prof.Peter Blaha, <i>Gavin Abo
</i> and all<br>
<br>
</div>
<div>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 ).<br>
<br>
</div>
<div>error message is:<br>
<br>
emin,emax,nbvalmax -5.00000000000000
3.00000000000000 62<br>
creating ust<br>
kmin,kmax -12 -12 -12
12 12<br>
12<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine
Line Source <br>
opticc 00000000004DE189 Unknown
Unknown Unknown<br>
opticc 00000000004DCB00 Unknown
Unknown Unknown<br>
opticc 0000000000490312 Unknown
Unknown Unknown<br>
opticc 000000000044E818 Unknown
Unknown Unknown<br>
opticc 000000000045295B Unknown
Unknown Unknown<br>
libpthread.so.0 00002AAAAAFDBCB0 Unknown
Unknown Unknown<br>
opticc 000000000041D4E7
outmat_ 76 outmat.f<br>
opticc 000000000042D0AF mom_mat_
642 sph-UP_tmp.f<br>
opticc 000000000041C0F6 MAIN__
453 opmain.f<br>
opticc 0000000000403406 Unknown
Unknown Unknown<br>
libc.so.6 00002AAAAB40E76D Unknown
Unknown Unknown<br>
opticc 00000000004032F9 Unknown
Unknown Unknown<br>
4.2u 0.0s 0:04.27 99.5% 0+0k 0+4784io 0pf+0w<br>
error: command /home/enrao/softwares/Wien2k/opticc
optic.def failed\<br>
<br>
</div>
<div>my case.inso file is like this:<br>
<br>
<br>
<br>
WFFIL<br>
4 0 0 llmax,ipr,kpot<br>
-10 1.5 Emin, Emax<br>
0 0 1 h,k,l (direction of
magnetization)<br>
0 number of atoms with RLO<br>
0 0 number of atoms without SO, atomnumbers<br>
<br>
<br>
</div>
<div>Can any one help me to resolve this error...!!<br>
<br>
</div>
Thanking you in advance.<br clear="all">
<br>
-- <br>
<div dir="ltr">
<div>
<div><span><i><span style="color:rgb(0,0,255)">With Warm
Regards</span><br>
<br>
</i></span></div>
<span><i><span style="color:rgb(153,0,255)"><b>Elaprolu.Narsimha
Rao,</b></span><br>
</i></span></div>
</div>
</div>
</blockquote>
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