[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191107/7b926b86/attachment.html>


More information about the Wien mailing list