[Wien] Elastic_1.0 issue in a particular distorted structure

[Dr. K. C. Bhamu]

Dear  Experts,

Greetings!!!

Could someone please help me to cure the issue?

Regards
Bhamu


On Wed, Feb 19, 2020 at 5:45 PM Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:

> Dear Experts,
> Greetings!!!
>
> [Wien2k_19.1 with intel 2015 parallel version]
> [I will share original structure file/directory on your personal email].
>
> Before writing here I have asked developer of the code and remained
> unanswered.
> #
> I have tried Elastic_1.0 from" from Unsupported software goodies for few
> compounds and worked fine. But for a particular distorted case (in ABX4
> type structure)
>
> P                            4 10 P2/m
>              RELA
>  13.076905 12.925727  7.294343 90.000000 90.000000 90.369523
>
>   I am not able to fix the error.
>
> During initialisation the system information disappears and I get below
> corrupted structure file:
> Dst11_04
> P   LATTICE,NONEQUIV.ATOMS:  4
> MODE OF CALC=RELA unit=
>  13.076905 12.925727  7.294343 89.988541 90.000074 90.369523
>    4      NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        1
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.00000000
>        2
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.00000000
>        3
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        4
>
> I will supply full directory/details to  only those who want to help me
> out.
>
> Regards
> Bhamu
>
>
>
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