[Wien] scf2forces

Rajneesh Chaurasiya rajnano2012 at gmail.com
Mon Apr 11 16:49:57 CEST 2016 

Dear Sir,
I installed the phonopy version 10.0 successfully but i put the command
line it showing the error like this.
Please suggest me.

[ambeshst at IITJ_HPC NaCl-wien2k]$ phonopy --wien2k -c NaCl.struct -p
band.conf
        _
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/
                                      1.10.0

Python version 2.7.11
Band structure mode
Settings:
  Supercell: [2 2 2]
  Primitive axis:
    [ 0.   0.5  0.5]
    [ 0.5  0.   0.5]
    [ 0.5  0.5  0. ]
Spacegroup: Fm-3m (225)
Computing force constants...
Reciprocal space paths in reduced coordinates:
[ 0.00  0.00  0.00] --> [ 0.50  0.00  0.00]
[ 0.50  0.00  0.00] --> [ 0.50  0.50  0.00]
[ 0.50  0.50  0.00] --> [-0.00 -0.00  0.00]
[ 0.00  0.00  0.00] --> [ 0.50  0.50  0.50]
Traceback (most recent call last):
  File "/home/IITJHOME/ambeshst/win2k13mpi/python/bin/phonopy", line 938,
in <module>
    plot = phonon.plot_band_structure(symbols=settings.get_band_labels())
  File
"/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/phonopy/api_phonopy.py",
line 510, in plot_band_structure
    import matplotlib.pyplot as plt
  File
"/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/matplotlib-1.5.0-py2.7-linux-x86_64.egg/matplotlib/__init__.py",
line 124, in <module>
    from matplotlib.rcsetup import (defaultParams,
  File
"/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/matplotlib-1.5.0-py2.7-linux-x86_64.egg/matplotlib/rcsetup.py",
line 25, in <module>
    from matplotlib.fontconfig_pattern import parse_fontconfig_pattern
  File
"/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/matplotlib-1.5.0-py2.7-linux-x86_64.egg/matplotlib/fontconfig_pattern.py",
line 25, in <module>
    from pyparsing import Literal, ZeroOrMore, \
ImportError: No module named pyparsing


On Wed, Mar 30, 2016 at 4:15 PM, Rajneesh Chaurasiya <rajnano2012 at gmail.com>
wrote:

> Dear Gavin.
>
> as per your suggestion when i try to install the phonopy-1.10.5 the error
> looks like
>
> File "setup.py", line 88
>     with open("phonopy/version.py") as w:
>             ^
> SyntaxError: invalid syntax
>
> by giving the command line
> [ambeshst at IITJ_HPC phono3py-1.10.5]$ python setup.py install
>
>
> On Tue, Mar 29, 2016 at 3:44 PM, Rajneesh Chaurasiya <
> rajnano2012 at gmail.com> wrote:
>
>> 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
>>
>
>
>
> --
> 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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