[Wien] Optic error

[GOUTAM KUMAR GUPTA]

I am using WIEN2k_13.

On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Is this with WIEN2k_13 or WIEN2k_16  ??
>
> If it is WIEN2k_16, I'd need your struct file (sent to my private email).
>
> Regards
>
>
> On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:
>
>> Dear all
>>
>> I am trying to simulate Cu2ZnSnS4 structure. I have done the
>> initialization and scf run. Now in property calculation i calculated the
>> DOS. However during optical property calculation i am getting error of
>> "Cannot allocate array - overflow on array size calculation".
>> I have used K points equal to 1000 for optic calculation. I also have
>> tried with lower no of k points i.e 8, 64 etc. but the problem remained
>> same.
>> What i am observing is that Kmin, Kmax in the error is showing 1310722.
>> which i think is not reasonable.
>>
>> For optic calculation i have done
>>
>> x kgen
>> x lapw1
>> x lapw2 -fermi
>> x optic
>>
>> after this i am getting this problem
>>
>> [ambeshst at IITJ_HPC kczgs]$ x optic
>>  emin,emax,nbvalmax  -5.00000000000000
>> 3.00000000000000             9999
>>  creating ust
>>  kmin,kmax    -1310722    -1310722    -1310722     1310722     1310722
>>      1310722
>> forrtl: severe (179): Cannot allocate array - overflow on array size
>> calculation.
>> Image              PC                Routine            Line
>> Source
>> opticc             00000000004E123A  Unknown               Unknown
>> Unknown
>> opticc             00000000004DFDB5  Unknown               Unknown
>> Unknown
>> opticc             0000000000491D26  Unknown               Unknown
>> Unknown
>> opticc             0000000000457215  Unknown               Unknown
>> Unknown
>> opticc             000000000047AA3A  Unknown               Unknown
>> Unknown
>> opticc             000000000042617A  planew_                    86
>> planew_tmp.f
>> opticc             00000000004380FC  mom_mat_                  588
>> sph-UP_tmp.f
>> opticc             000000000042064D  MAIN__                    453
>> opmain.f
>> opticc             000000000040337C  Unknown               Unknown
>> Unknown
>> libc.so.6          000000344221D9C4  Unknown               Unknown
>> Unknown
>> opticc             0000000000403289  Unknown               Unknown
>> Unknown
>> 27.105u 0.040s 0:28.25 96.0%    0+0k 0+0io 17pf+0w
>> error: command   /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def
>> failed
>>
>> I have checked the memory issue but it should not be the case since i am
>> simulating the structure on HPC which has very high memory.
>>
>>
>> Thanks
>> --
>> *Goutam Kumar Gupta*
>> *Mob:8561995547*
>>
>>
>> _______________________________________________
>> 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/wi
>> en at zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
> _______________________________________________
> 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/wi
> en at zeus.theochem.tuwien.ac.at/index.html
>



-- 
*Goutam Kumar Gupta*
*Mob:8561995547*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20161228/d702c083/attachment.html>