Thanks a lot sir, i have 54 atoms and RMT is 1.32.............previously i have done my calculation with 50 atoms per unit cell.
________________________________ From: Peter Blaha <pblaha at theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Sent: Wednesday, August 8, 2012 1:38 AM Subject: Re: [Wien] help required The message tells you everything: > forrtl: severe (179): Cannot allocate array - overflow on array size > calculation. For this calculation you may need a bigger computer (more RAM), or use the mpi-parallel version (if you have a corresponding hardware) or MOST LIKELY: make sure your cell is correctly defined (what are your RMTs, how many atoms ?) ? ? ? ? ? ? ? what is your RKmax ? Reduce it ! Am 08.08.2012 09:51, schrieb arqum hashmi: > Dear Wien2k users and Prof Blaha, > > i am doing calculation of multilayer Boron nitride and Graphene. i made their > 3x3x1 cell. After initialization, when i started scf cycle, suddenly lapw1 > crashed and it giving this > error in STDOUT. > > LAPW0 END > forrtl: severe (179): Cannot allocate array - overflow on array size > calculation. > Image? ? ? ? ? ? ? PC? ? ? ? Routine? ? ? ? ? ? Line? ? ? ? Source > lapw1c? ? ? ? ? ? 080FF8A7? Unknown? ? ? ? ? ? ? Unknown? Unknown > lapw1c? ? ? ? ? ? 080FEEC7? Unknown? ? ? ? ? ? ? Unknown? Unknown > lapw1c? ? ? ? ? ? 080C57E6? Unknown? ? ? ? ? ? ? Unknown? Unknown > lapw1c? ? ? ? ? ? 08095030? Unknown? ? ? ? ? ? ? Unknown? Unknown > lapw1c? ? ? ? ? ? 080B173D? Unknown? ? ? ? ? ? ? Unknown? Unknown > lapw1c? ? ? ? ? ? 0807756F? matrices_mp_init_? ? ? ? 552? modules_tmp_.F > lapw1c? ? ? ? ? ? 08052B21? coors_? ? ? ? ? ? ? ? ? ? 209? coors.f > lapw1c? ? ? ? ? ? 08050C38? calkpt_? ? ? ? ? ? ? ? ? 144? calkpt_tmp_.F > lapw1c? ? ? ? ? ? 08071504? MAIN__? ? ? ? ? ? ? ? ? ? 61? lapw1_tmp_.F > lapw1c? ? ? ? ? ? 0804B151? Unknown? ? ? ? ? ? ? Unknown? Unknown > libc.so.6? ? ? ? ? 5622CBE5? Unknown? ? ? ? ? ? ? Unknown? Unknown > lapw1c? ? ? ? ? ? 0804B081? Unknown? ? ? ? ? ? ? Unknown? Unknown > forrtl: severe (179): Cannot allocate array - overflow on array size > calculation. > Image? ? ? ? ? ? ? PC? ? ? ? Routine? ? ? ? ? ? Line? ? ? ? Source > lapw1c? ? ? ? ? ? 080FF8A7? Unknown? ? ? ? ? ? ? Unknown? Unknown > lapw1c? ? ? ? ? ? 080FEEC7? Unknown? ? ? ? ? ? ? Unknown? Unknown > lapw1c? ? ? ? ? ? 080C57E6? Unknown? ? ? ? ? ? ? Unknown? Unknown > lapw1c? ? ? ? ? ? 08095030? Unknown? ? ? ? ? ? ? Unknown? Unknown > lapw1c? ? ? ? ? ? 080B173D? Unknown? ? ? ? ? ? ? Unknown? Unknown > lapw1c? ? ? ? ? ? 0807756F? matrices_mp_init_? ? ? ? 552? modules_tmp_.F > lapw1c? ? ? ? ? ? 08052B21? coors_? ? ? ? ? ? ? ? ? ? 209? coors.f > lapw1c? ? ? ? ? ? 08050C38? calkpt_? ? ? ? ? ? ? ? ? 144? calkpt_tmp_.F > lapw1c? ? ? ? ? ? 08071504? MAIN__? ? ? ? ? ? ? ? ? ? 61? lapw1_tmp_.F > lapw1c? ? ? ? ? ? 0804B151? Unknown? ? ? ? ? ? ? Unknown? Unknown > libc.so.6? ? ? ? ? 5622CBE5? Unknown? ? ? ? ? ? ? Unknown? Unknown > lapw1c? ? ? ? ? ? 0804B081? Unknown? ? ? ? ? ? ? Unknown? Unknown > >>? stop error > > > Please guide me how can i solve this problem.i will be very thankful to you. > > > Thanks and Regards > Arqum Hashmi > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 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? ? WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120808/ebd38772/attachment.htm>
