Elatic_Analyze and ElaStic_Result

Summary:

Failing of Elatic_Analyze and ElaStic_Result

Elatic_Analyze and ElaStic_Result

Hui Wang (guest) 27 Jun 2013 04:31

Dear Developers:
I try to run ElaStic with QE.
After all QE calculations, I run ElaStic_Analyze and ElaStic_Result. But they failed : (
I use python2.4 and QE5.0.
Could you please give me any help. Thanks in adanvce :)

@HW> ElaStic_Analyze
Traceback (most recent call last):
File "/home/lykong/bin/ElaStic_Analyze_Energy", line 233, in ?
CONV = ToGPa * factorial(ordr)*1.
NameError: name 'factorial' is not defined

Although ElaStic_Analyze failed, I found Dst01_Energy.dat in Dst01 like this:
-0.0500000000 -948.82539431
-0.0333333333 -948.94796768
-0.0166666667 -949.01600332
+0.0001000000 -949.03830817
+0.0166666667 -949.02184441
+0.0333333333 -948.97431592
+0.0500000000 -948.90753513

@HW>ElaStic_Result
Traceback (most recent call last):
File "/home/lykong/bin/ElaStic_Result_Energy_2nd", line 473, in ?
print »fo, ' Voigt bulk modulus, B_V = {0} GPa'.format('%8.2f'%(BV))
AttributeError: 'str' object has no attribute 'format'

The error of ElaStic_Result may be related with my old python version(2.4).

Re: Elatic_Analyze and ElaStic_Result

PasqualePavone 27 Jun 2013 07:30

Dear Hui Wang,

you are right by assuming that the problem is related to your old python version.
Indeed all the exciting scripts are tested for version starting with Python 2.6.6.
However, in your case the problem is very easy to solve. The version Python 2.4 has not defined factorial function.
The solution to your problem is including the following lines inside the python file /home/lykong/bin/ElaStic_Analyze_Energy

def factorial(n):
    f = 1
    while (n > 0):
        f = f * n
        n = n - 1
    return f

just between the code lines 43 and 44

#%!%!%--- SUBROUTINS AND FUNCTIONS ---%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%
def sortlist(lst1, lst2):

Your code should appear now like the following

#%!%!%--- SUBROUTINS AND FUNCTIONS ---%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%!%

def factorial(n):
    f = 1
    while (n > 0):
        f = f * n
        n = n - 1
    return f

def sortlist(lst1, lst2):

If you run again the analysis procedure, it should run this time.

Yours sincerely,

Pasquale Pavone
(exciting team

Hui Wang (guest) 27 Jun 2013 10:38

Dear Pasquale Pavone:
Thank you very much;)
Following your suggestion, ElaStic_Analyze_Energy works well now:)

But ElaStic_Result do not work. Could you please tell me how to deal with it?

@HW>ElaStic_Result
Traceback (most recent call last):
File "/home/bin/ElaStic_Result_Energy_2nd", line 473, in ?
print »fo, ' Voigt bulk modulus, B_V = {0} GPa'.format('%8.2f'%(BV))
AttributeError: 'str' object has no attribute 'format'

PasqualePavone 27 Jun 2013 11:28

Dear Hui Wang,

also this problem is related to your old python version.
In particular the python attribute .format is not allowed in python 2.4.
A simple solution is editing the file /home/bin/ElaStic_Result_Energy_2nd and changing "by hand" the lines containing the printing format using the following procedure.
A tipical printing line appearing in the file as

print >>fo, '    Voigt bulk  modulus, B_V = {0}  GPa'.format('%8.2f'%(BV))

should be rewritten as

print >>fo, '    Voigt bulk  modulus, B_V =','%8.2f'%(BV),'GPa'

Notice that the above procedure should be repeated in a similar way for all the lines of the file /home/bin/ElaStic_Result_Energy_2nd containig the attribute .format.
For the sake of completeness, you should note that similar printing formats (containing the attribute .format) are present inside the following files

ElaStic_Result_Energy_2nd
ElaStic_Result_Stress_2nd
ElaStic_xyz2XYZ

Yours sincerely,

Pasquale Pavone
(exciting team)

Hui Wang (guest) 27 Jun 2013 14:31

Dear Pasquale Pavone:
Thank you very much for your promote help:)
ElaStic_Result works well now:)

I see the best wishes in ElaStic_2nd.out:
… Have a G00D Day, Week, Month, Year, and Century (if you are lucky) …
Bye-Bye! Tschuess! Ciao! Poka! Zia Jian! KhodaHafez!

Thank you again :P

Yours sincerely,

Hui Wang