[Wien] help required

[arqum hashmi]

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/
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