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

[Peter Blaha]

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,*
>> /
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671