[Wien] scf2forces

[Gavin Abo]

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 at computername:~$ sudo apt-get install python-dev python-numpy 
python-matplotlib python-yaml
...
username at computername:~$ wget 
http://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz
...
username at computername:~$ tar xvfz phonopy-1.10.0.tar.gz
...
username at computername:~$ cd phonopy-1.10.0/
username at 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 at 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 at computername:~/phonopy-1.10.0$ source ~/.bashrc
username at computername:~/phonopy-1.10.0$ cd example/NaCl-wien2k
username at 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 at 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.