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
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@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@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
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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: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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