[Wien] error in analysing data from elastic_1.1m package
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Thu Nov 7 15:34:17 CET 2019
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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