[Wien] scf2forces

[Magdalena Bichler]

Dear Rajneesh!

If you want to execute
  phonopy --wien2k -c NaCl.struct -d --dim="2 2 2"
you must have struct file which is called "NaCl.struct".
Please type
ll -rt
in your commandline and post the result in the mailinglist.

Kind regards
Magdalena

Am 29.03.2016 um 12:14 schrieb Rajneesh Chaurasiya:
> Dear Gavin,
>
> I think, I installed the Phonopy successfully and set the Path 
> correctly.  but when i give the command
>
> [ambeshst at 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 
> <rajnano2012 at gmail.com <mailto:rajnano2012 at 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 at 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
>     <rajnano2012 at gmail.com <mailto:rajnano2012 at 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
>         <rajnano2012 at gmail.com <mailto:rajnano2012 at 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
>             <rajnano2012 at gmail.com <mailto:rajnano2012 at 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
>
>
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