[Wien] Elastic constant calculation for cubic case

Gavin Abo gsabo at crimson.ua.edu
Sun Jan 11 21:25:36 CET 2015


Does it print the C values (C11+2C12, C11-C12, and C44)? If so, what are 
they?

On 1/11/2015 3:47 AM, Subhasis Samanta wrote:
> Dear all,
>            I tried to calculate the elastic constants of cubic spinel 
> structure using the IRelast package provided in wien2k 14.1 version. 
> When I ran the command C_ana_elast_lapw,
> I encountered the following error.
>
> Runtime warning (func=e, adr=123): scale too large, set to 2147483647
>
> Fatal error: Out of memory for malloc.
>
> Runtime warning (func=e, adr=123): scale too large, set to 2147483647
>
> Fatal error: Out of memory for malloc.
>
> (standard_in) 1: syntax error
>
> (standard_in) 1: syntax error
>
> (standard_in) 1: syntax error
>
>
> best wishes
> Subhasis
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