Did you export PYTHONPATH according to the install instructions [
http://atztogo.github.io/phonopy/install.html ,
https://sourceforge.net/p/phonopy/mailman/message/33674266/ ,
https://sourceforge.net/p/phonopy/mailman/message/30403298/ ]?
I did not encounter such a problem when I installed Phonopy (version
1.10.0) on my Ubuntu 14.04 LTS (64 bit) computer as you can see below:
username@computername:~$ sudo apt-get install python-dev python-numpy
python-matplotlib python-yaml
...
username@computername:~$ wget
http://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz
...
username@computername:~$ tar xvfz phonopy-1.10.0.tar.gz
...
username@computername:~$ cd phonopy-1.10.0/
username@computername:~/phonopy-1.10.0$ python setup.py install
--home=/home/username/phonopy-1.10.0
Note: "username" in the above line should be changed to what you use,
which in your case seems to be "IITJHOME".
...
username@computername:~/phonopy-1.10.0$ gedit ~/.bashrc
Added (and save) the following two lines at the end of .bashrc:
export PYTHONPATH=$PYTHONPATH:~/phonopy-1.10.0/lib/python
export PATH=$PATH:~/phonopy-1.10.0/bin
Note: "~/phonopy-1.10.0" in the above two lines could be changed to
where you installed phonopy, which in your case seems to be
"/home/IITJHOME/ambeshst/win2k13mpi/phonopy".
username@computername:~/phonopy-1.10.0$ source ~/.bashrc
username@computername:~/phonopy-1.10.0$ cd example/NaCl-wien2k
username@computername:~/phonopy-1.10.0/example/NaCl-wien2k$ phonopy
--wien2k -c NaCl.struct -d --dim="2 2 2"
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
1.10.0
Python version 2.7.6
Creating displacements
Settings:
Supercell: [2 2 2]
Spacegroup: Fm-3m (225)
Number of non-equivalent atoms in NaCl.structS-001: 24
Number of non-equivalent atoms in NaCl.structS-002: 24
disp.yaml and supercells have been created.
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
username@computername:~/phonopy-1.10.0/example/NaCl-wien2k$ phonopy
--wien2k -f NaCl-001.scf NaCl-002.scf
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
1.10.0
**********************************************************
**** Wien2k FORCE_SETS support is experimental. ****
**** Your feedback would be appreciated. ****
**********************************************************
Drift force of NaCl-001.scf
0.00429688 -0.00000000 -0.00000000
This drift force was subtracted from forces.
Drift force of NaCl-002.scf
0.00020313 -0.00000000 -0.00000000
This drift force was subtracted from forces.
FORCE_SETS has been created.
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
On 2/13/2016 12:08 AM, Rajneesh Chaurasiya 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.
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