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 <rajnano2...@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@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 < > rajnano2...@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@IITJ_HPC phono3py-1.10.5]$ python setup.py install >> >> >> On Tue, Mar 29, 2016 at 3:44 PM, Rajneesh Chaurasiya < >> rajnano2...@gmail.com> wrote: >> >>> Dear Gavin, >>> >>> I think, I installed the Phonopy successfully and set the Path >>> correctly. but when i give the command >>> >>> [ambeshst@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 < >>> rajnano2...@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@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 < >>>> rajnano2...@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 < >>>>> rajnano2...@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 < >>>>>> rajnano2...@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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