[Wien] Optic error

[Peter Blaha]

I cannot reproduce the problem.

With my optic it runs smoothly and shows "normal"
kmin,kmax         -12         -12         -22          12          12
           22


Ypu should upgrade to wien2k_16

On 12/28/2016 11:54 AM, GOUTAM KUMAR GUPTA wrote:
> I am using WIEN2k_13.
>
> On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto: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*
>
>
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>
>
>     --
>
>                                           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
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>
>
>
>
> --
> *Goutam Kumar Gupta*
> *Mob:8561995547*
>
>
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-- 

                                       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
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