[Wien] Optic error

[Peter Blaha]

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    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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