[Wien] overflow on array size calculation

[Dr. K. C. Bhamu]

Hello Rajneesh,

Check you bashrc file and see whether you defined:

ulimit -s unlimited

if you do not find it copy and past at the bottom of bashrc file.




On Sat, May 20, 2017 at 5:13 PM, Rajneesh Chaurasiya <rajnano2012 at gmail.com>
wrote:

> Dear Wien2k users,
>
> I have upgraded wien2k version from 13 to 16 successfully but when i do
> the A2BBO6 (double perovskite) calculation then during the execution of scf
> error looks like
>
> forrtl: severe (179): Cannot allocate array - overflow on array size
> calculation.
> Image              PC                Routine            Line
> Source
> lapw2              000000000051BD2A  Unknown               Unknown  Unknown
> lapw2              000000000051A8A5  Unknown               Unknown  Unknown
> lapw2              00000000004C93C6  Unknown               Unknown  Unknown
> lapw2              000000000047BB96  Unknown               Unknown  Unknown
> lapw2              00000000004AD22A  Unknown               Unknown  Unknown
> lapw2              0000000000431A4F  fourir_                   112
> fourir_tmp_.F
> lapw2              000000000045996C  MAIN__                    747
> lapw2_tmp_.F
> lapw2              00000000004040AC  Unknown               Unknown  Unknown
> libc.so.6          0000003B5641D9F4  Unknown               Unknown  Unknown
> lapw2              0000000000403FB9  Unknown               Unknown  Unknown
>
>
> While i used maximum 20 nodes, each nodes has 12 processor. So i think
> there is no issue of memory and also tried complex calculation but similar
> error occurred.
> RMT value of each atoms is looking fine.
>
> I have run same calculation in the past using 13 version there was no
> error but in wien2k 16 it gives error.
>
>
> So can you suggest me where will be a possible error.
>
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>               +91-7610950803
>
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