[Wien] scf2forces
Rajneesh Chaurasiya
rajnano2012 at gmail.com
Thu Apr 21 08:09:05 CEST 2016
Dear Gavin,
I have successfully installed the phonopy 1.10.0 and run the example. but
when i compute phonon part of our new material then it required case-001.scf
case-002.scf to generate the FORCE_SETS file.
So please suggest me how i generate the case-001.scf case-002.scf file
Thank you
On Mon, Apr 11, 2016 at 8:19 PM, Rajneesh Chaurasiya <rajnano2012 at gmail.com>
wrote:
>
> 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
>
--
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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