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/
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