I am using WIEN2k_13. On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha <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* >> >> >> _______________________________________________ >> Wien mailing list >> Wien@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 >> e...@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@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 > e...@zeus.theochem.tuwien.ac.at/index.html > -- *Goutam Kumar Gupta* *Mob:8561995547*
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