[Wien] scf2forces

[Gavin Abo]

My guess is that you reinstalled phonopy in a different location such 
that the location "/home/IITJHOME/ambeshst/win2k13mpi/phonopy-1.10.0" in 
the following export lines in your .bashrc are no longer correct:

export 
PYTHONPATH=$PYTHONPATH:/home/IITJHOME/ambeshst/win2k13mpi/phonopy-1.10.0/lib64/python
export PATH=$PATH:/home/IITJHOME/ambeshst/win2k13mpi/phonopy-1.10.0/bin

Or maybe, you adjusted the locations in your .bashrc, but forgot to 
reload the new .bashrc settings by using "source ~/.bashrc" or by 
closing and opening a new terminal.

Or maybe, the system administrators of your HPC changed your system so 
that it sets the bash environment with something other than .bashrc.  In 
which case, you would have to talk to your HPC system administrators.

Or you would have to export PYTHONPATH and specify the full path to 
phonopy 'every time' before you run it:

username at computername:~$ cd phonopy-1.10.0/example/NaCl-wien2k
username at computername:~/phonopy-1.10.0/example/NaCl-wien2k$ phonopy 
--wien2k -c NaCl.struct -d --dim="2 2 2"
phonopy: command not found
username at computername:~/phonopy-1.10.0/example/NaCl-wien2k$ 
/home/username/phonopy-1.10.0/bin/phonopy --wien2k -c NaCl.struct -d 
--dim="2 2 2"
Traceback (most recent call last):
   File "/home/username/phonopy-1.10.0/bin/phonopy", line 40, in <module>
     from phonopy import *
ImportError: No module named phonopy
username at computername:~/phonopy-1.10.0/example/NaCl-wien2k$ echo $PYTHONPATH

username at computername:~/phonopy-1.10.0/example/NaCl-wien2k$ export 
PYTHONPATH=$PYTHONPATH:~/phonopy:~/phonopy-1.10.0/lib/python
username at computername:~/phonopy-1.10.0/example/NaCl-wien2k$ echo $PYTHONPATH
:/home/username/phonopy:/home/username/phonopy-1.10.0/lib/python
username at computername:~/phonopy-1.10.0/example/NaCl-wien2k$ 
/home/username/phonopy-1.10.0/bin/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.
                  _
    ___ _ __   __| |
   / _ \ '_ \ / _` |
  |  __/ | | | (_| |
   \___|_| |_|\__,_|

On 3/29/2016 12:09 AM, Rajneesh Chaurasiya 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