Re: [Wien] error in analysing data from elastic_1.1m package
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 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@kcbhamu-HP:~/Documents/work/w2k/case$ *./ElaStic_Analyze*
> Traceback (most recent call last):
> File ".//ElaStic_Analyze_Energy", line 205, in
> print >>f, strain,' ', energy
> TypeError: unsupported operand type(s) for >>:
> 'builtin_function_or_method' and '_io.TextIOWrapper'. Did you mean
> "print(, file=)"?
> Traceback (most recent call last):
> File "./ElaStic_Analyze", line 52, in
> 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
> print >>f, strain,' ', energy
> TypeError: unsupported operand type(s) for >>:
> 'builtin_function_or_method' and '_io.TextIOWrapper'. Did you mean
> "print(, file=)"?
>
> *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
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in analysing data from elastic_1.1m package
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
print >>f, strain,' ', energy
TypeError: unsupported operand type(s) for >>:
'builtin_function_or_method' and '_io.TextIOWrapper'. Did you mean
"print(, file=)"?
Traceback (most recent call last):
File "./ElaStic_Analyze", line 52, in
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$*./ElaStic_Analyze_Energy *
Traceback (most recent call last):
File "./ElaStic_Analyze_Energy", line 205, in
print >>f, strain,' ', energy
TypeError: unsupported operand type(s) for >>:
'builtin_function_or_method' and '_io.TextIOWrapper'. Did you mean
"print(, file=)"?
*My INFO_ElaStic file reads:*
Order of elastic constants = 2
Method of calculation = Energy
DFT code name = WIEN2k
Space-group number = 129
Volume of equilibrium unit cell = 564.617991633 [a.u^3]
Maximum Lagrangian strain = 0.07
Number of distorted structures = 7
Could someone please help me how to overcome this error?
Please let me know if any additional information is required for the same.
Regards
Bhamu
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in analysing data from elastic_1.1m package
Dear Wien2k users,
Greetings!!
I could successfully run all scf calculations with Elast_1.1m package
interfaced with latest Wien2k_19.1.
I am able to get the elastic constants on my cluster.
But Xterm is not set for xmgrace so I could not visualize the plots on
cluster.
When I tried to analysis the results on my local PC (with Ubutu_18.04.1 and
Wien2k_18.2 compiled with ifort), I encounter an error "raw_input not
found" while same files worked on cluster.
The detailed error is below:
kcbhamu@kcbhamu-HP:~/Documents/work/w2k/case$ *./ElaStic_Analyze*
Traceback (most recent call last):
File ".//ElaStic_Analyze_Energy", line 205, in
print >>f, strain,' ', energy
TypeError: unsupported operand type(s) for >>: 'builtin_function_or_method'
and '_io.TextIOWrapper'. Did you mean "print(,
file=)"?
Traceback (most recent call last):
File "./ElaStic_Analyze", line 52, in
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
print >>f, strain,' ', energy
TypeError: unsupported operand type(s) for >>: 'builtin_function_or_method'
and '_io.TextIOWrapper'. Did you mean "print(,
file=)"?
*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
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
