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@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@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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