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/wien@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/wien@zeus.theochem.tuwien.ac.at/index.html