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<div>First of all you must create structS files with phonopy and calculate the forces in these files with WIEN2k, which are in the case.scf files</div>
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Von meinem iPhone gesendet</div>
<div><br>
Am 21.04.2016 um 08:10 schrieb Rajneesh Chaurasiya <<a href="mailto:rajnano2012@gmail.com">rajnano2012@gmail.com</a>>:<br>
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<div>Dear Gavin,<br>
<br>
</div>
<div>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
<tt>case-001.scf case-002.scf to generate the F</tt>ORCE_SETS file.<br>
</div>
<div>So please suggest me how i generate the <tt>case-001.scf case-002.scf file<br>
<br>
</tt></div>
<div><tt>Thank you<br>
</tt></div>
<tt><br>
<br>
</tt></div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Apr 11, 2016 at 8:19 PM, Rajneesh Chaurasiya <span dir="ltr">
<<a href="mailto:rajnano2012@gmail.com" target="_blank">rajnano2012@gmail.com</a>></span> wrote:<br>
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<div><br>
Dear Sir,<br>
</div>
I installed the phonopy version 10.0 successfully but i put the command line it showing the error like this.<br>
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Please suggest me. <br>
<div>
<div><br>
[ambeshst@IITJ_HPC NaCl-wien2k]$ phonopy --wien2k -c NaCl.struct -p band.conf<br>
_ <br>
_ __ | |__ ___ _ __ ___ _ __ _ _ <br>
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |<br>
| |_) | | | | (_) | | | | (_) || |_) | |_| |<br>
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |<br>
|_| |_| |___/<br>
1.10.0<br>
<br>
Python version 2.7.11<br>
Band structure mode<br>
Settings:<br>
Supercell: [2 2 2]<br>
Primitive axis:<br>
[ 0. 0.5 0.5]<br>
[ 0.5 0. 0.5]<br>
[ 0.5 0.5 0. ]<br>
Spacegroup: Fm-3m (225)<br>
Computing force constants...<br>
Reciprocal space paths in reduced coordinates:<br>
[ 0.00 0.00 0.00] --> [ 0.50 0.00 0.00]<br>
[ 0.50 0.00 0.00] --> [ 0.50 0.50 0.00]<br>
[ 0.50 0.50 0.00] --> [-0.00 -0.00 0.00]<br>
[ 0.00 0.00 0.00] --> [ 0.50 0.50 0.50]<span class=""><br>
Traceback (most recent call last):<br>
</span> File "/home/IITJHOME/ambeshst/win2k13mpi/python/bin/phonopy", line 938, in <module><br>
plot = phonon.plot_band_structure(symbols=settings.get_band_labels())<br>
File "/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/phonopy/api_phonopy.py", line 510, in plot_band_structure<br>
import matplotlib.pyplot as plt<br>
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><br>
from matplotlib.rcsetup import (defaultParams,<br>
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><br>
from matplotlib.fontconfig_pattern import parse_fontconfig_pattern<br>
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><br>
from pyparsing import Literal, ZeroOrMore, \<br>
ImportError: No module named pyparsing<br>
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<div class="gmail_quote">On Wed, Mar 30, 2016 at 4:15 PM, Rajneesh Chaurasiya <span dir="ltr">
<<a href="mailto:rajnano2012@gmail.com" target="_blank">rajnano2012@gmail.com</a>></span> wrote:<br>
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<div>Dear Gavin.<br>
<br>
</div>
as per your suggestion when i try to install the phonopy-1.10.5 the error looks like
<br>
<br>
File "setup.py", line 88<br>
with open("phonopy/version.py") as w:<br>
^<br>
SyntaxError: invalid syntax<br>
<br>
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by giving the command line <br>
[ambeshst@IITJ_HPC phono3py-1.10.5]$ python setup.py install<br>
<br>
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<div>
<div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Tue, Mar 29, 2016 at 3:44 PM, Rajneesh Chaurasiya <span dir="ltr">
<<a href="mailto:rajnano2012@gmail.com" target="_blank">rajnano2012@gmail.com</a>></span> wrote:<br>
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<div>Dear Gavin,<br>
<br>
I think, I installed the Phonopy successfully and set the Path correctly. but when i give the command
<br>
<br>
[ambeshst@IITJ_HPC tests]$ phonopy --wien2k -c NaCl.struct -d --dim="2 2 2"<br>
<br>
</div>
It showing the syntax error<span><br>
<br>
raceback (most recent call last):<br>
</span> File "/home/IITJHOME/ambeshst/win2k13mpi/python35/bin/phonopy", line 496, in <module><br>
from phonopy.interface.wien2k import write_supercells_with_displacements<br>
File "/home/IITJHOME/ambeshst/win2k13mpi/python35/lib/python3.5/site-packages/phonopy/interface/wien2k.py", line 65<br>
print "%s contains only forces of %d atoms" % (<br>
^<br>
SyntaxError: invalid syntax<br>
<br>
<br>
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Please give me your ideas why it is showing this error. <br>
<div>
<div> <br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Tue, Mar 29, 2016 at 11:39 AM, Rajneesh Chaurasiya <span dir="ltr">
<<a href="mailto:rajnano2012@gmail.com" target="_blank">rajnano2012@gmail.com</a>></span> wrote:<br>
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<div>Dear Gavin,<br>
<br>
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I have again installed the Python 3.5 and Phonopy in my HPC as per your suggestion but it couldn't work properly.<br>
<br>
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I follow the steps as per your previous guidelines.<br>
<br>
</div>
<div>I got the following error <br>
<br>
<br>
-bash: phonopy: command not found<br>
<br>
</div>
<div>When i give the command <br>
<br>
[ambeshst@IITJ_HPC NaCl-wien2k]$ phonopy --wien2k -c NaCl.struct -d --dim="2 2 2"
<br>
<br>
</div>
<div>Please aware me for my mistakes <br>
</div>
</div>
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<div class="gmail_quote">On Sat, Feb 20, 2016 at 12:14 PM, Rajneesh Chaurasiya <span dir="ltr">
<<a href="mailto:rajnano2012@gmail.com" target="_blank">rajnano2012@gmail.com</a>></span> wrote:<br>
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<div>Dear gavin,<br>
<br>
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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.<br>
<br>
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please find the attached files and give your suggestions..<br>
</div>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Tue, Feb 16, 2016 at 3:19 PM, Rajneesh Chaurasiya <span dir="ltr">
<<a href="mailto:rajnano2012@gmail.com" target="_blank">rajnano2012@gmail.com</a>></span> wrote:<br>
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<div>I have modified the file according to your suggestion but still there is same error...<span><br>
<br>
Traceback (most recent call last):<br>
File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?<br>
from phonopy import *<br>
ImportError: No module named phonopy<br>
<br>
<br>
</span></div>
I am attaching the .bashrc file so please check whether this is correct or not..<br>
</div>
please suggest your suggestion..<br>
<div>
<div><br>
</div>
</div>
</div>
<div class="gmail_extra">
<div>
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<div class="gmail_quote">On Sat, Feb 13, 2016 at 12:38 PM, Rajneesh Chaurasiya <span dir="ltr">
<<a href="mailto:rajnano2012@gmail.com" target="_blank">rajnano2012@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Dear Gavin,<br>
<br>
I have installed newer version of phonopy package <a href="https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download" target="_blank">
https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download</a> and it required the scf2forces which i get from
<a href="http://www.wien2k.at/reg_user/unsupported/" target="_blank">http://www.wien2k.at/reg_user/unsupported/</a> 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 [ <a href="http://atztogo.github.io/phonopy/wien2k.html#wien2k-interface" target="_blank">
http://atztogo.github.io/phonopy/wien2k.html#wien2k-interface</a> ]: means phonopy --wien2k -f case-001.scf case-002.scf then it showing error some error.<br>
<br>
<br>
Traceback (most recent call last):<br>
File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?<br>
from phonopy import *<br>
ImportError: No module named phonopy<br>
<br>
<br>
so i dont know that the installed phonopy is compatible with the wien2k or not.<br>
<br>
please give me your ideas why this is happening. <br>
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<div dir="ltr"><span>Thanks & Regards
<div>Rajneesh Chaurasiya</div>
<div>Junior Research Fellow</div>
</span>
<div>IIT,Jodhpur, India<br>
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<div>Mob. No. +91-9584499697<br>
+91-7610950803<br>
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<div dir="ltr">Thanks & Regards
<div>Rajneesh Chaurasiya</div>
<div>Junior Research Fellow</div>
<div>IIT,Jodhpur, India<br>
</div>
<div>Mob. No. +91-9584499697<br>
+91-7610950803<br>
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<div dir="ltr">Thanks & Regards
<div>Rajneesh Chaurasiya</div>
<div>Junior Research Fellow</div>
<div>IIT,Jodhpur, India<br>
</div>
<div>Mob. No. +91-9584499697<br>
+91-7610950803<br>
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<div dir="ltr">Thanks & Regards
<div>Rajneesh Chaurasiya</div>
<div>Junior Research Fellow</div>
<div>IIT,Jodhpur, India<br>
</div>
<div>Mob. No. +91-9584499697<br>
+91-7610950803<br>
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<div dir="ltr">Thanks & Regards
<div>Rajneesh Chaurasiya</div>
<div>Junior Research Fellow</div>
<div>IIT,Jodhpur, India<br>
</div>
<div>Mob. No. +91-9584499697<br>
+91-7610950803<br>
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