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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120808/45e8530c/attachment.htm>