[Wien] error in analysing data from elastic_1.1m package

[Dr. K. C. Bhamu]

Dear Gavin,
Thank you very much for pointing useful suggestion.
Actually I have activated conda environment which was creating problem.

Now it worked on local PC.

Thank you very much.
Regards
Bhamu


On Fri, Nov 8, 2019 at 8:52 AM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> The error below with ElaStic [1] might be coming from running
> ElaStic_Analyze with Python 3.x.  You might need to run it with Python 2.x,
> or modify Python script to work with Python 3.x [2,3].
> [1] http://exciting-code.org/elastic
> [2] https://python-future.org/compatible_idioms.html
> [3]
> https://stackoverflow.com/questions/25445439/what-does-syntaxerror-missing-parentheses-in-call-to-print-mean-in-python
>
> On 11/7/2019 7:34 AM, Dr. K. C. Bhamu wrote:
>
> Dear Wien2k users,
>
> Greetings!!
>
> I could successfully run all scf calculations with Elast_1.1m package
> interfaced with latest Wien2k_19.1.
> I am able to get the elastic constants on my cluster.
> But Xterm is not set for xmgrace so I could not visualize the plots on
> cluster.
>
> When I tried to analysis the results on my local PC (with Ubutu_18.04.1
> and Wien2k_18.2 compiled with ifort), I encounter an error "raw_input not
> found" while same files worked on cluster.
>
> The detailed error is below:
>
> kcbhamu at kcbhamu-HP:~/Documents/work/w2k/case$ *./ElaStic_Analyze*
> Traceback (most recent call last):
>   File ".//ElaStic_Analyze_Energy", line 205, in <module>
>     print >>f, strain,'   ', energy
> TypeError: unsupported operand type(s) for >>:
> 'builtin_function_or_method' and '_io.TextIOWrapper'. Did you mean
> "print(<message>, file=<output_stream>)"?
> Traceback (most recent call last):
>   File "./ElaStic_Analyze", line 52, in <module>
>     var = raw_input('>>>> press any key to continue  ')
> NameError: name 'raw_input' is not defined
>
> but with /ElaStic_Analyze_Energy I am getting different error.
>
> kcbhamu at kcbhamu-HP:~/Documents/work/w2k/case$* ./ElaStic_Analyze_Energy *
> Traceback (most recent call last):
>   File "./ElaStic_Analyze_Energy", line 205, in <module>
>     print >>f, strain,'   ', energy
> TypeError: unsupported operand type(s) for >>:
> 'builtin_function_or_method' and '_io.TextIOWrapper'. Did you mean
> "print(<message>, file=<output_stream>)"?
>
> *My INFO_ElaStic file reads:*
> Order of elastic constants      = 2
> Method of calculation           = Energy
> DFT code name                   = WIEN2k
> Space-group number              = 129
> Volume of equilibrium unit cell = 564.617991633 [a.u^3]
> Maximum Lagrangian strain       = 0.07
> Number of distorted structures  = 7
>
> Could someone please help me how to overcome this error?
>
> Please let me know if any additional information is required for the same.
>
> Regards
> Bhamu
>
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