[Wien] scf2forces

[Rajneesh Chaurasiya]

Dear Gavin,

I think, I installed the Phonopy successfully and set the Path correctly.
but when i give the command

[ambeshst at IITJ_HPC tests]$ phonopy --wien2k -c NaCl.struct -d --dim="2 2 2"

It showing the syntax error

raceback (most recent call last):
  File "/home/IITJHOME/ambeshst/win2k13mpi/python35/bin/phonopy", line 496,
in <module>
    from phonopy.interface.wien2k import write_supercells_with_displacements
  File
"/home/IITJHOME/ambeshst/win2k13mpi/python35/lib/python3.5/site-packages/phonopy/interface/wien2k.py",
line 65
    print "%s contains only forces of %d atoms" % (
                                              ^
SyntaxError: invalid syntax


Please give me your ideas why it is showing this error.


On Tue, Mar 29, 2016 at 11:39 AM, Rajneesh Chaurasiya <rajnano2012 at gmail.com
> wrote:

> Dear Gavin,
>
> I have again installed the Python 3.5 and Phonopy in my HPC as per your
> suggestion but it couldn't work properly.
>
> I follow the steps as per your previous guidelines.
>
> I got the following error
>
>
> -bash: phonopy: command not found
>
> When i give the command
>
> [ambeshst at IITJ_HPC NaCl-wien2k]$ phonopy --wien2k -c NaCl.struct -d
> --dim="2 2 2"
>
> Please aware me for my mistakes
>
> On Sat, Feb 20, 2016 at 12:14 PM, Rajneesh Chaurasiya <
> rajnano2012 at gmail.com> wrote:
>
>>
>> Dear gavin,
>>
>> I have modified the .bashrc file, which i am attaching through this mail
>> and also the some one image file which contains the file inside the python
>> folder.
>>
>> please find the attached files and give your suggestions..
>>
>> On Tue, Feb 16, 2016 at 3:19 PM, Rajneesh Chaurasiya <
>> rajnano2012 at gmail.com> wrote:
>>
>>> I have modified the file according to your suggestion but still there is
>>> same error...
>>>
>>> Traceback (most recent call last):
>>>   File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
>>>     from phonopy import *
>>> ImportError: No module named phonopy
>>>
>>>
>>> I am attaching the .bashrc file so please check whether this is correct
>>> or not..
>>> please suggest your suggestion..
>>>
>>>
>>> On Sat, Feb 13, 2016 at 12:38 PM, Rajneesh Chaurasiya <
>>> rajnano2012 at gmail.com> wrote:
>>>
>>>>
>>>>
>>>> Dear Gavin,
>>>>
>>>> I have installed newer version of phonopy package
>>>> https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download
>>>> and it required the scf2forces which i get from
>>>> http://www.wien2k.at/reg_user/unsupported/ but it showing the error,
>>>> which i have seen in the previous message. but as per your suggestion if i
>>>> use he experimental support option in Phonopy 1.10.0 [
>>>> http://atztogo.github.io/phonopy/wien2k.html#wien2k-interface ]: means
>>>> phonopy --wien2k -f case-001.scf case-002.scf then it showing error some
>>>> error.
>>>>
>>>>
>>>> Traceback (most recent call last):
>>>>   File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
>>>>     from phonopy import *
>>>> ImportError: No module named phonopy
>>>>
>>>>
>>>>  so i dont know that the installed phonopy is compatible with the
>>>> wien2k or not.
>>>>
>>>> please give me your ideas why this is happening.
>>>>
>>>
>>>
>
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Junior Research Fellow
> IIT,Jodhpur, India
> Mob. No. +91-9584499697
>               +91-7610950803
>



-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
              +91-7610950803
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