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
Von meinem iPhone gesendet
Am 21.04.2016 um 08:10 schrieb Rajneesh Chaurasiya
mailto:rajnano2...@gmail.com>>:
Dear Gavin,
I have successfully installed
First of all
Von meinem iPhone gesendet
Am 21.04.2016 um 08:10 schrieb Rajneesh Chaurasiya
mailto:rajnano2...@gmail.com>>:
Dear Gavin,
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 case-001.scf
case-0
Dear Gavin,
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 case-001.scf
case-002.scf to generate the FORCE_SETS file.
So please suggest me how i generate the case-001.scf case-002.scf file
Thank you
On M
ImportError: No module named pyparsing => The pyparsing module is likely
not installed.
A search of the Internet shows that it should be installable on Ubuntu
or Debian using [1]:
sudo apt-get install python-pyparsing
While, it is typically installed on Linux distributions with
easy_install
Dear Sir,
I installed the phonopy version 10.0 successfully but i put the command
line it showing the error like this.
Please suggest me.
[ambeshst@IITJ_HPC NaCl-wien2k]$ phonopy --wien2k -c NaCl.struct -p
band.conf
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ /
It looks like the error is pointing to "with open". It seems like you
might be having the same problem as before. In other words, the same as
when you were trying to install version 1.10.0 of phonopy with python
2.4 and got a similar error in line 224 of thermal_properties.py:
with open(f
Dear Gavin.
as per your suggestion when i try to install the phonopy-1.10.5 the error
looks like
File "setup.py", line 88
with open("phonopy/version.py") as w:
^
SyntaxError: invalid syntax
by giving the command line
[ambeshst@IITJ_HPC phono3py-1.10.5]$ python setup.py install
It looks like it is because the version of phonopy that you are using
(version 1.10.0) doesn't work with python 3.5. As Togo described at
https://sourceforge.net/p/phonopy/mailman/message/34974085/
You need to use the newer version 1.10.5 of phonopy with python 3.5,
which you should able to d
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 Chaurasi
Dear Gavin,
I think, I installed the Phonopy successfully and set the Path correctly.
but when i give the command
[ambeshst@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/
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
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@IITJ_HPC NaCl-wien2k
At risk of stating the obvious: the fact that the folder is called win2k
and not wien2k also seems mildly suspicious.
On 2/16/2016 2:28 PM, Gavin Abo wrote:
If you do "ls
~/home/IITJHOME/ambeshst/win2k13mpi/phonopy-1.10.0/lib64/python", does
it show files like api_gruneisen.py?
If the files
If you do "ls
~/home/IITJHOME/ambeshst/win2k13mpi/phonopy-1.10.0/lib64/python", does
it show files like api_gruneisen.py?
If the files like that are in the python folder in the lib64 directory,
then your .bashrc looks fine. On my system, they are under lib instead
of lib64:
username@comput
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 ch
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 Pho
I have almost no experience with the Phonopy package, but I did some
looking into it.
What version of Phonopy are you using?
What scf2forces package are you using? I was able to get the same error
messages with the package SRC_scf2forces_old_format.tar.gz from the
WIEN2k unsupported page [ h
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