I don't think that adding an allocate statement is correct. In fact it
should lead to an error when running the code, as NIN() is already
allocated in sph-UP.frc.
Maybe you case.inop file is wrong, (emin/emax), or you do not have a
good case.vectorso file.
Am 30.09.2014 00:10, schrieb 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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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
+43-1-5880115671
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